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BioLiP

PDB CCD ID: 4GE
Number of entries in BioLiP: 1
Chemical formula: C19 H16 Cl N3 O3
InChI: InChI=1S/C19H16ClN3O3/c1-23(11-12-6-3-2-4-7-12)18(24)15-16(19(25)26)22-17(21-15)13-8-5-9-14(20)10-13/h2-10H,11H2,1H3,(H,21,22)(H,25,26)
InChIKey: BSLQMHNPFUHRKP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CN(Cc1ccccc1)C(=O)c2[nH]c(nc2C(O)=O)c3cccc(Cl)c3
OpenEye OEToolkits 1.6.1CN(Cc1ccccc1)C(=O)c2c(nc([nH]2)c3cccc(c3)Cl)C(=O)O
ACDLabs 10.04Clc1cccc(c1)c2nc(c(n2)C(=O)N(Cc3ccccc3)C)C(=O)O
Name:5-[BENZYL(METHYL)CARBAMOYL]-2-(3-CHLOROPHENYL)-1H-IMIDAZOLE-4-CARBOXYLIC ACID
ChEMBL: CHEMBL1230288
ZINC: ZINC000058631435
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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