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BioLiP

PDB CCD ID: O3V
Number of entries in BioLiP: 34
Chemical formula: C22 H19 N3 O2 S
InChI: InChI=1S/C22H19N3O2S/c1-22(2)11-14-17(15(26)12-22)18(16-9-6-10-28-16)19-20(23-14)24-25(21(19)27)13-7-4-3-5-8-13/h3-10,27H,11-12H2,1-2H3
InChIKey: UAVKPYTVCWRHPL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c31nc5c(c(c1c(n(c2ccccc2)n3)O)c4cccs4)C(CC(C)(C5)C)=O
OpenEye OEToolkits 2.0.7CC1(Cc2c(c(c3c(n2)nn(c3O)c4ccccc4)c5cccs5)C(=O)C1)C
CACTVS 3.385CC1(C)CC(=O)c2c(C1)nc3nn(c(O)c3c2c4sccc4)c5ccccc5
Name:3-hydroxy-7,7-dimethyl-2-phenyl-4-(thiophen-2-yl)-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one
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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