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BioLiP

PDB CCD ID: YVB
Number of entries in BioLiP: 2
Chemical formula: C23 H21 N5 O2
InChI: InChI=1S/C23H21N5O2/c1-12-9-17(24)19(10-13(12)2)27-23(30)15-6-3-5-14(11-15)22-26-18-8-4-7-16(21(25)29)20(18)28-22/h3-11H,24H2,1-2H3,(H2,25,29)(H,26,28)(H,27,30)
InChIKey: HJDGBHNQHCFQSJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(c(cc1C)NC(=O)c2cccc(c2)c3[nH]c4cccc(c4n3)C(=O)N)N
CACTVS 3.385Cc1cc(N)c(NC(=O)c2cccc(c2)c3[nH]c4cccc(C(N)=O)c4n3)cc1C
ACDLabs 12.01Cc1cc(NC(=O)c2cccc(c2)c2nc3c(cccc3[NH]2)C(N)=O)c(N)cc1C
Name:(2P)-2-{3-[(2-amino-4,5-dimethylphenyl)carbamoyl]phenyl}-1H-benzimidazole-4-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).
  • 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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