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BioLiP

PDB CCD ID: 1IW
Number of entries in BioLiP: 1
Chemical formula: C23 H19 Cl2 N5 O3
InChI: InChI=1S/C23H19Cl2N5O3/c24-18-3-2-15(29-22(32)14-1-4-20(19(25)10-14)26-7-8-31)11-17(18)23(33)30-16-9-13-5-6-27-21(13)28-12-16/h1-6,9-12,26,31H,7-8H2,(H,27,28)(H,29,32)(H,30,33)
InChIKey: CFIGHGMQRALVCP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OCCNc1ccc(cc1Cl)C(=O)Nc2ccc(Cl)c(c2)C(=O)Nc3cnc4[nH]ccc4c3
ACDLabs 12.01OCCNc1ccc(cc1Cl)C(=O)Nc1cc(c(Cl)cc1)C(=O)Nc1cc2cc[NH]c2nc1
OpenEye OEToolkits 2.0.7c1cc(c(cc1C(=O)Nc2ccc(c(c2)C(=O)Nc3cc4cc[nH]c4nc3)Cl)Cl)NCCO
Name:2-chloro-5-{3-chloro-4-[(2-hydroxyethyl)amino]benzamido}-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
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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