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BioLiP

PDB CCD ID: KCU
Number of entries in BioLiP: 1
Chemical formula: C20 H18 Cl N5 O
InChI: InChI=1S/C20H18ClN5O/c1-2-10-26-18(15(21)12-22-26)20(27)23-14-8-9-16-17(11-14)25-19(24-16)13-6-4-3-5-7-13/h3-9,11-12H,2,10H2,1H3,(H,23,27)(H,24,25)
InChIKey: NJHNXERHVAPHPG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCn1ncc(Cl)c1C(=O)Nc2ccc3[nH]c(nc3c2)c4ccccc4
ACDLabs 12.01Clc1cnn(CCC)c1C(=O)Nc1ccc2[NH]c(nc2c1)c1ccccc1
OpenEye OEToolkits 2.0.7CCCn1c(c(cn1)Cl)C(=O)Nc2ccc3c(c2)nc([nH]3)c4ccccc4
Name:4-chloro-N-(2-phenyl-1H-benzimidazol-5-yl)-1-propyl-1H-pyrazole-5-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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