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BioLiP

PDB CCD ID: QD4
Number of entries in BioLiP: 2
Chemical formula: C20 H17 Cl N4 O2
InChI: InChI=1S/C20H17ClN4O2/c21-13-5-6-18-16(9-13)15(7-8-25(18)20(22)27)19(26)24-17-11-23-10-12-3-1-2-4-14(12)17/h1-6,9-11,15H,7-8H2,(H2,22,27)(H,24,26)/t15-/m1/s1
InChIKey: RKWNGNYSSGAJBH-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01NC(=O)N1CCC(c2cc(Cl)ccc21)C(=O)Nc1cncc2ccccc21
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCN(c4c3cc(cc4)Cl)C(=O)N
CACTVS 3.385NC(=O)N1CC[CH](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc14
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)C3CCN(c4c3cc(cc4)Cl)C(=O)N
CACTVS 3.385NC(=O)N1CC[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc14
Name:(4R)-6-chloro-N~4~-(isoquinolin-4-yl)-3,4-dihydroquinoline-1,4(2H)-dicarboxamide
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).
  • 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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