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BioLiP

PDB CCD ID: QZE
Number of entries in BioLiP: 2
Chemical formula: C24 H16 N4 O3
InChI: InChI=1S/C24H16N4O3/c25-10-20-21(13-4-6-14(7-5-13)24(30)31)19-9-8-17-16(15-11-26-27-12-15)2-1-3-18(17)22(19)28-23(20)29/h1-7,11-12H,8-9H2,(H,26,27)(H,28,29)(H,30,31)
InChIKey: STALUGJGAYBZIU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)c1ccc(cc1)C4=C(C#N)C(=O)NC=5c3c(c(c2cnnc2)ccc3)CCC4=5
CACTVS 3.385OC(=O)c1ccc(cc1)C2=C(C#N)C(=O)NC3=C2CCc4c(cccc34)c5c[nH]nc5
OpenEye OEToolkits 1.7.6c1cc(c2c(c1)C3=C(CC2)C(=C(C(=O)N3)C#N)c4ccc(cc4)C(=O)O)c5c[nH]nc5
Name:4-[3-cyano-2-oxo-7-(1H-pyrazol-4-yl)-5,6-dihydro-1H-benzo[h]quinolin-4-yl]benzoic acid
ChEMBL: CHEMBL3394233
ZINC: ZINC000230584066
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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