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BioLiP Library

PDB CCD ID: 69C
Number of entries in BioLiP: 1
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CSc1c2c(c(s1)c3cc[nH]n3)CC(NC2=O)c4ccccc4
ACDLabs 12.01S(C)c2c4c(c(c1nncc1)s2)CC(c3ccccc3)NC4=O
OpenEye OEToolkits 2.0.4CSc1c2c(c(s1)c3cc[nH]n3)C[C@@H](NC2=O)c4ccccc4
CACTVS 3.385CSc1sc(c2C[C@@H](NC(=O)c12)c3ccccc3)c4cc[nH]n4
CACTVS 3.385CSc1sc(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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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