Package name: 5-[(3aR,6R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]pentanoic acid

Package ID: 961
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:06:11
Modified at	2016-09-03 23:06:11
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	BTQ-neutral.itp	c9b91e309556613685e9089757331592cb505064
Structure	BTQ-neutral.pdb	9904c130a3931dc35971340f354c271feb269260

Compound details
Ligand code	BTQ
Molecule identifier	EBFC4BCA3FBC6ECD
Displayed name	5-[(3aR,6R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]pentanoic acid
Canonical IUPAC name	5-[(3aS,4R,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid
Formula	C10H16N2O3S
Molecular weight	244.31
Charge	0
Number of atoms	32
SMILES	S1[C@H](CCCCC(O)=O)[C@@H]2[C@H](C1)NC(=O)N2
PubChem CID	638035
CAS RN	—
Other names	5-[(3aR,6R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]pentanoic acid • 5-[(3aR,6R,6aS)-2-keto-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]valeric acid • 5-[(3AS,4R,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANOIC ACID • EPI-BIOTIN • BTQ • 1H-thieno[3,4-d]imidazole-4-pentanoic acid, hexahydro-2-oxo-, (3aS,6aR)- • InChI=1/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7?,9-/m0/s • rel-5-[(3aR,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic 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)