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BioLiP

PDB CCD ID: QVU
Number of entries in BioLiP: 1
Chemical formula: C18 H14 Cl2 N4 O
InChI: InChI=1S/C18H14Cl2N4O/c19-14-5-13-12(2-4-23-16(13)6-15(14)20)18(25)24-17-9-22-8-10-7-21-3-1-11(10)17/h1,3,5-9,12,23H,2,4H2,(H,24,25)/t12-/m1/s1
InChIKey: RQFXRLLVVUPDMA-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1cc2c(cc1Cl)NCCC2C(=O)Nc1cncc2cnccc21
OpenEye OEToolkits 2.0.7c1cncc2c1c(cnc2)NC(=O)[C@@H]3CCNc4c3cc(c(c4)Cl)Cl
CACTVS 3.385Clc1cc2NCC[CH](C(=O)Nc3cncc4cnccc34)c2cc1Cl
OpenEye OEToolkits 2.0.7c1cncc2c1c(cnc2)NC(=O)C3CCNc4c3cc(c(c4)Cl)Cl
CACTVS 3.385Clc1cc2NCC[C@@H](C(=O)Nc3cncc4cnccc34)c2cc1Cl
Name:(4R)-6,7-dichloro-N-(2,7-naphthyridin-4-yl)-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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