Package name: 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid

Package ID: 2312
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:18
Modified at 2016-09-03 23:09:18

Abstract

The topology was generated using MOL2FF.

Chemical structure
General view

 Detailed view

References

No citations associated with these parameters.

Reference validation values

These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).

Files and history

All deposited versions are available and can be downloaded individually. Higher version numbers are more recent. Files that changed between versions can be identified by differing SHA1 hash checksums.

Version 1 created at 2016-09-03

Score 1/5 "These parameters are not validated yet"

Computed validation values

grompp
preprocessor output "grompp-compatible"
Created at 2016-09-03 23:09:18 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology REA-neutral.itp 8b4706ec66d198f52b9463959e94ee5a40e97693
Structure REA-neutral.pdb 615401fe1889318c4606719e4decf90c33a39c99

Compound details
Ligand code 3KV
Molecule identifier 0A766766576BEBF7
Displayed name 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid
Canonical IUPAC name (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
Formula C20H28O2
Molecular weight 300.44
Charge 0
Number of atoms 50
SMILES C(=O)(O)\C=C(\C=C\C=C(\C=C\C1=C(CCCC1(C)C)C)C)C
PubChem CID 444795
CAS RN 302-79-4
Other names 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid • (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid • 5300-03-8 • 302-79-4 • 56573-65-0 • 7005-78-9 • Effederm [France] • Epi-aberel • Eudyna • HSDB 2169 • NSC 122758 • NSC-122758 • Retin-A • Retinoic acid, all-trans- • TRETINOIN • Tretinoin [USAN:BAN:INN] • Tretinoina [INN-Spanish] • Tretinoine [INN-French] • Tretinoino [INN-Spanish] • Tretinoinum [INN-Latin] • Vesanoid • Vitamin A acid, all-trans- • Vitamin A1 acid, all-trans- • Vitamin a acid, trans- • beta-RA • LS-1154 • (2E,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-enyl)nona-2,4,6,8-tetraenoic acid • NCI60_000538 • KBioGR_000051 • Bio2_000220 • Retinoic acid, all-trans- (8CI) • Vesnaroid • all-trans-b-Retinoic acid • b-Retinoic acid • Prestwick1_000256 • Prestwick1_000257 • DivK1c_006792 • NINDS_000903 • Bio1_001084 • ATRA • CBiol_001820 • BPBio1_000082 • Bio2_000215 • Bio2_000700 • KBio2_002619 • Bio1_001086 • KBio2_005187 • CBiol_001822 • (all-E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid • 3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexene-1-yl)-2,4,6,8-nonatetraenoic acid (ECL) • AGN 100335 • Acide retinoique (French) (DSL) • C00777 • Retinoic acid • Ro 1-5488 • Tretin M • Tretinoine (French) (EINECS) • Vitamin A acid • all-(E)-Retinoic acid • all-trans-Retinoic acid • all-trans-Tretinoin • all-trans-Vitamin A acid • all-trans-Vitamin A1 acid • all-trans-beta-Retinoic acid • beta-Retinoic acid • trans-Retinoic acid • EU-0101061 • KBioSS_002156 • Retinova • IDI1_000903 • SPBio_002165 • Prestwick_424 • BSPBio_001500 • Bio1_000106 • KBio3_000101 • KBio2_002156 • KBio2_004724 • KBio2_007292 • R2625_SIGMA • Atralin • Bio1_000110 • KBio3_000102 • KBio3_000430 • Retin-A Micro • Spectrum3_001793 • Bio2_000531 • KBio1_000903 • Alitretinoin (USAN) • D02815 • Panretin (TN) • REA • LMPR01090019 • Tretinoin/All-Trans Retinoic Acid • KBioGR_000215 • KBioSS_000215 • KBioGR_000220 • KBioSS_000220 • Prestwick0_000256 • Prestwick0_000257 • SpecPlus_000696 • KBio2_000215 • KBio2_002783 • Bio2_000051 • KBio2_000220 • SPBio_002291 • KBio2_002788 • SPBio_002293 • KBio2_005356 • Atragen • MLS000028588 • KBioSS_000051 • Bio1_000595 • TRETINON • Bio1_000597 • KBio1_001736 • Bio1_000599 • CBiol_001824 • Bio1_000108 • Spectrum4_000901 • 2,4, 6,8-Nonatetranoic acid, 3,7-dimethyl-9-(2,6, 6-trimethyl-1-cyclohexen-1-yl)-, (2E, 4E, 6E, 8E)- • AIDS-000179 • AIDS000179 • KBio3_002847 • DivK1c_000903 • .beta.-Retinoic acid • 2,4,6,8-Nonatetranoic acid, 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)- • NSC122758 • Retionic acid • Tretinoin, all-trans- • WLN: L6UTJ A1 B1U1Y1 & U2U1Y1 & U1VQ C1 C1 • WLN: L6UTJ A1 B1U1Y1&U2U1Y1&U1VQ C1 C1 • all trans-Retinoic acid • Retin A • Retin A (TN) • Tretinoin (JAN/USP/INN) • Tretinoin (TN) • Vesanoid (TN) • Avita (TN) • D00094 • KBioGR_001362 • Renova • Renova (TN) • 2,4,6,8-Nonatetraenoic acid, 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E,4E,6Z,8E)- • 9(Z)-Retinoic acid • 9-CIS-RETINOIC ACID • 9-cis-Tretinoin • AGN 192013 • ALRT 1057 • Alitretinoin • Alitretinoin [USAN] • CCRIS 7098 • DRG-0281 • HSDB 7186 • LGD 100057 • LGD 1057 • NSC 659772 • Panretin • Panretin Gel • Panretyn • Panrexin • Retinoic acid, 9-cis- • Retinoic acid, cis-9,trans-13- • Retacnyl • BSPBio_000074 • Prestwick2_000257 • SMR000058245 • KBio2_005351 • Spectrum5_001746 • Lopac0_001061 • Spectrum5_001933 • SPECTRUM1502016 • KBio2_000051 • Spectrum2_001983 • NCGC00021808-09 • IDI1_033970 • Prestwick3_000257 • KBio3_000429 • trans-Retinoic Acid • Alltrans-retinoic acid • Bio2_000695 • Avitoin [Norway] • KBio3_000439 • KBio3_000440 • (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid • CHEBI:15367 • Bio1_001088 • Cordes VAS [Germany] • Spectrum_001676 • 15-Apo-beta-caroten-15-oic acid • 2,4,6,8-Nonatetraenoic acid, 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (all-E)- • 3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid • 3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-enyl)nona-2,4,6,8-all-trans-tetraenoic acid • 4-09-00-02387 (Beilstein Handbook Reference) • A-Acido (Argentina) • A-Vitaminsyre [Denmark] • Aberel • Aberela [Norway] • Acid A Vit (Belgium, Netherlands) • Acnavit [Denmark] • Airol • Aknefug • Aknoten • ST057075 • NCGC00021808-05 • BRN 2057223 • CCRIS 3294 • NCGC00021808-06 • Cordes vas • DRG-0147 • Dermairol • EINECS 206-129-0 • Effederm

License
Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (http://mol2ff.icsn.cnrs-gif.fr)

Ligandbook is described in

Jan Domański, Oliver Beckstein, Bogdan I. Iorga; Ligandbook: an online repository for small and drug-like molecule force field parameters, Bioinformatics, Volume 33, Issue 11, 1 June 2017, Pages 1747–1749, https://doi.org/10.1093/bioinformatics/btx037

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