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BioLiP

PDB CCD ID: QX3
Number of entries in BioLiP: 1
Chemical formula: C18 H17 Cl2 N3 O
InChI: InChI=1S/C18H17Cl2N3O/c19-14-7-13-12(4-6-22-16(13)8-15(14)20)18(24)23-17-9-21-5-3-11(17)10-1-2-10/h3,5,7-10,12,22H,1-2,4,6H2,(H,23,24)/t12-/m1/s1
InChIKey: SAWVWQKOOIRWCC-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1cc2c(cc1Cl)NCCC2C(=O)Nc1cnccc1C1CC1
OpenEye OEToolkits 2.0.7c1cncc(c1C2CC2)NC(=O)C3CCNc4c3cc(c(c4)Cl)Cl
OpenEye OEToolkits 2.0.7c1cncc(c1C2CC2)NC(=O)[C@@H]3CCNc4c3cc(c(c4)Cl)Cl
CACTVS 3.385Clc1cc2NCC[CH](C(=O)Nc3cnccc3C4CC4)c2cc1Cl
CACTVS 3.385Clc1cc2NCC[C@@H](C(=O)Nc3cnccc3C4CC4)c2cc1Cl
Name:(4R)-6,7-dichloro-N-(4-cyclopropylpyridin-3-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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