BioLiP

PDB

BioLiP

PDB CCD ID:

69C

Number of entries in BioLiP:

Chemical formula:

C17 H15 N3 O S2

InChI:

InChI=1S/C17H15N3OS2/c1-22-17-14-11(15(23-17)12-7-8-18-20-12)9-13(19-16(14)21)10-5-3-2-4-6-10/h2-8,13H,9H2,1H3,(H,18,20)(H,19,21)/t13-/m1/s1

InChIKey:

JFNXRABTLWJEOU-CYBMUJFWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	CSc1c2c(c(s1)c3cc[nH]n3)CC(NC2=O)c4ccccc4
ACDLabs 12.01	S(C)c2c4c(c(c1nncc1)s2)CC(c3ccccc3)NC4=O
OpenEye OEToolkits 2.0.4	CSc1c2c(c(s1)c3cc[nH]n3)C[C@@H](NC2=O)c4ccccc4
CACTVS 3.385	CSc1sc(c2C[C@@H](NC(=O)c12)c3ccccc3)c4cc[nH]n4
CACTVS 3.385	CSc1sc(c2C[CH](NC(=O)c12)c3ccccc3)c4cc[nH]n4

Name:

(6R)-3-(methylsulfanyl)-6-phenyl-1-(1H-pyrazol-3-yl)-6,7-dihydrothieno[3,4-c]pyridin-4(5H)-one

ChEMBL:

CHEMBL3800284

ZINC:

ZINC000145626680

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).