BioLiP

PDB

BioLiP

PDB CCD ID:

IOV

Number of entries in BioLiP:

Chemical formula:

C17 H22 N2 O6 S

InChI:

InChI=1S/C17H22N2O6S/c1-3-25-17(24)11-8(2)12(13(18)20)26-15(11)19-14(21)9-6-4-5-7-10(9)16(22)23/h9-10H,3-7H2,1-2H3,(H2,18,20)(H,19,21)(H,22,23)/t9-,10+/m0/s1

InChIKey:

AGKODQIAZDTMGB-VHSXEESVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCOC(=O)c1c(c(sc1NC(=O)C2CCCCC2C(=O)O)C(=O)N)C
OpenEye OEToolkits 2.0.7	CCOC(=O)c1c(c(sc1NC(=O)[C@H]2CCCC[C@H]2C(=O)O)C(=O)N)C
ACDLabs 12.01	O=C(Nc1sc(c(C)c1C(=O)OCC)C(N)=O)C1CCCCC1C(=O)O
CACTVS 3.385	CCOC(=O)c1c(C)c(sc1NC(=O)[C@H]2CCCC[C@H]2C(O)=O)C(N)=O
CACTVS 3.385	CCOC(=O)c1c(C)c(sc1NC(=O)[CH]2CCCC[CH]2C(O)=O)C(N)=O

Name:

(1R,2S)-2-{[5-carbamoyl-3-(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl}cyclohexane-1-carboxylic acid

ZINC:

ZINC000002095828

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).