BioLiP

PDB

BioLiP

PDB CCD ID:

NN3

Number of entries in BioLiP:

Chemical formula:

C22 H27 N O3 S

InChI:

InChI=1S/C22H27NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-8,13-15,17H,9-12H2,1-3H3,(H,25,26)/t15-,17-

InChIKey:

RZXQBIKGWSLVEK-JCNLHEQBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC1CCC(CC1)C(=O)N(c2cc(sc2C(=O)O)c3ccccc3)C(C)C
CACTVS 3.341	CC(C)N(C(=O)[CH]1CC[CH](C)CC1)c2cc(sc2C(O)=O)c3ccccc3
CACTVS 3.341	CC(C)N(C(=O)[C@H]1CC[C@H](C)CC1)c2cc(sc2C(O)=O)c3ccccc3
ACDLabs 10.04	O=C(O)c2sc(cc2N(C(=O)C1CCC(C)CC1)C(C)C)c3ccccc3

Name:

3-{ISOPROPYL[(TRANS-4-METHYLCYCLOHEXYL)CARBONYL]AMINO}-5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID

ChEMBL:

CHEMBL561360

DrugBank:

DB08279

ZINC:

ZINC000100036573

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).