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BioLiP

PDB CCD ID: M0T
Number of entries in BioLiP: 1
Chemical formula: C25 H23 Cl2 N3 O
InChI: InChI=1S/C25H23Cl2N3O/c1-3-22(18-7-5-4-6-8-18)29-25(31)19-10-12-24-23(14-19)28-16(2)30(24)15-17-9-11-20(26)21(27)13-17/h4-14,22H,3,15H2,1-2H3,(H,29,31)/t22-/m1/s1
InChIKey: LDYDIGPGIRJQAU-JOCHJYFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCC(c1ccccc1)NC(=O)c2ccc3c(c2)nc(n3Cc4ccc(c(c4)Cl)Cl)C
OpenEye OEToolkits 1.7.0CC[C@H](c1ccccc1)NC(=O)c2ccc3c(c2)nc(n3Cc4ccc(c(c4)Cl)Cl)C
CACTVS 3.370CC[C@@H](NC(=O)c1ccc2n(Cc3ccc(Cl)c(Cl)c3)c(C)nc2c1)c4ccccc4
ACDLabs 12.01Clc1ccc(cc1Cl)Cn2c3ccc(cc3nc2C)C(=O)NC(c4ccccc4)CC
CACTVS 3.370CC[CH](NC(=O)c1ccc2n(Cc3ccc(Cl)c(Cl)c3)c(C)nc2c1)c4ccccc4
Name:1-(3,4-dichlorobenzyl)-2-methyl-N-[(1R)-1-phenylpropyl]-1H-benzimidazole-5-carboxamide
ChEMBL: CHEMBL1825106
ZINC: ZINC000072182088
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).
  • 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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