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BioLiP

PDB CCD ID: 4G8
Number of entries in BioLiP: 1
Chemical formula: C20 H17 N3 O5
InChI: InChI=1S/C20H17N3O5/c24-15(25)12-23(11-13-7-3-1-4-8-13)19(26)16-17(20(27)28)22-18(21-16)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,21,22)(H,24,25)(H,27,28)
InChIKey: RQTWYFDJDQNTLD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)CN(C(=O)c2nc(c1ccccc1)nc2C(=O)O)Cc3ccccc3
CACTVS 3.352OC(=O)CN(Cc1ccccc1)C(=O)c2nc([nH]c2C(O)=O)c3ccccc3
OpenEye OEToolkits 1.6.1c1ccc(cc1)CN(CC(=O)O)C(=O)c2c([nH]c(n2)c3ccccc3)C(=O)O
Name:4-[BENZYL(CARBOXYMETHYL)CARBAMOYL]-2-PHENYL-1H-IMIDAZOLE-5-CARBOXYLIC ACID
ZINC: ZINC000058626954
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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