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BioLiP

PDB CCD ID: P6O
Number of entries in BioLiP: 1
Chemical formula: C19 H14 Cl N3 O3
InChI: InChI=1S/C19H14ClN3O3/c20-12-5-6-15-14(7-12)19(26,8-17(24)22-15)18(25)23-16-10-21-9-11-3-1-2-4-13(11)16/h1-7,9-10,26H,8H2,(H,22,24)(H,23,25)/t19-/m0/s1
InChIKey: WTGNNXIIBVYQGH-IBGZPJMESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[C]1(CC(=O)Nc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
CACTVS 3.385O[C@]1(CC(=O)Nc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
ACDLabs 12.01Clc1ccc2NC(=O)CC(O)(c2c1)C(=O)Nc1cncc2ccccc21
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)[C@@]3(CC(=O)Nc4c3cc(cc4)Cl)O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)C3(CC(=O)Nc4c3cc(cc4)Cl)O
Name:(4S)-6-chloro-4-hydroxy-N-(isoquinolin-4-yl)-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
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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