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BioLiP

PDB CCD ID: QWU
Number of entries in BioLiP: 1
Chemical formula: C19 H16 Cl N3 O
InChI: InChI=1S/C19H16ClN3O/c1-19(11-22-16-7-6-13(20)8-15(16)19)18(24)23-17-10-21-9-12-4-2-3-5-14(12)17/h2-10,22H,11H2,1H3,(H,23,24)/t19-/m1/s1
InChIKey: GTVALCQWCWDFRA-LJQANCHMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(CNc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4
CACTVS 3.385C[C@]1(CNc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
OpenEye OEToolkits 2.0.7C[C@]1(CNc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4
ACDLabs 12.01Clc1cc2c(cc1)NCC2(C)C(=O)Nc1cncc2ccccc21
CACTVS 3.385C[C]1(CNc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
Name:(3S)-5-chloro-N-(isoquinolin-4-yl)-3-methyl-2,3-dihydro-1H-indole-3-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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