Package name: (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

Package ID: 1683
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:07:49
Modified at	2016-09-03 23:07:49
Abstract
The topology was generated using MOL2FF.

Chemical structure
General view	Detailed view

References

No citations associated with these parameters.

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

preprocessor output "grompp-compatible"

Type	Description	Hash (SHA1)
Topology	JN3-neutral.itp	82bc1c2f4210030ae9be3da6f5d00f731a9280da
Structure	JN3-neutral.pdb	ace30c3b6684ef0f28e544a46a316d45d327a24b

Compound details
Ligand code	JN3
Molecule identifier	B3CCAA8A56ED0BDE
Displayed name	(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Canonical IUPAC name	(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Formula	C24H40O4
Molecular weight	392.58
Charge	0
Number of atoms	68
SMILES	C(=O)(O)CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]2[C@H](O)C[C@@H]1C[C@H](O)CC[C@]1(C)[C@H]2CC[C@]34C
PubChem CID	10133
CAS RN	474-25-9
Other names	(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid • (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid • 474-25-9 • Anthropodesoxycholic acid • Anthropododesoxycholic acid • CCRIS 2195 • Chendol • Chenic acid • C02528 • Chenodeoxycholic acid • Chenodiol • Cholan-24-oic acid, 3,7-dihydroxy-, (3-alpha,5-beta,7-alpha)- (9CI) • Cholan-24-oic acid, 3,7-dihydroxy-, (3alpha,5beta,7alpha)- • EINECS 207-481-8 • Gallodesoxycholic acid • NSC 657949 • LMST04010032 • AIDS-045143 • AIDS045143 • Cholan-24-oic acid, 3,7-dihydroxy-, (3-.alpha., 5-.beta., 7-.alpha.)- • Chenix • Chenodesoxycholsaeure [German] • Prestwick1_000285 • Chenodiol [USAN] • JN3 • SMP1_000064 • Prestwick3_000285 • SBB002935 • CDCA • CHEBI:16755 • SPBio_002409 • HSCI1_000210 • Chenix (TN) • Chenodeoxycholic acid (JP15/INN) • Chenodiol (USAN) • D00163 • (3alpha,5beta,7alpha,8xi)-3,7-dihydroxycholan-24-oic acid • BPBio1_000210 • Prestwick0_000285 • Prestwick2_000285 • Spectrum5_002009 • BSPBio_000190 • 7alpha-hydroxylithocholic acid • 3-alpha,7-alpha-Dihydroxy-5-beta-cholan-24-oic acid • 3-alpha,7-alpha-Dihydroxycholanic acid • 3-alpha,7-alpha-Dihydroxycholansaeure [German] • 3alpha,7alpha-Dihydroxy-5beta-cholan-24-oic acid • 5-beta-Cholan-24-oic acid, 3-alpha,7-alpha-dihydroxy- • 7-alpha-Hydroxylithocholic acid • Acide chenodeoxycholique [INN-French] • Acido chenodeoxicholico [INN-Spanish] • Acidum chenodeoxycholicum [INN-Latin] • Anthropodeoxycholic acid

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)