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BioLiP Library

PDB CCD ID: 6HD
Number of entries in BioLiP: 1
Chemical formula: C9 H10 N4 O
InChI: InChI=1S/C9H10N4O/c1-11-9-12-6-3-2-5(8(10)14)4-7(6)13-9/h2-4H,1H3,(H2,10,14)(H2,11,12,13)
InChIKey: LOKXPWIZESGCLZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNc1[nH]c2ccc(cc2n1)C(N)=O
ACDLabs 12.01O=C(N)c1ccc2c(c1)nc(n2)NC
OpenEye OEToolkits 2.0.4CNc1[nH]c2ccc(cc2n1)C(=O)N
Name:2-(methylamino)-1H-benzimidazole-5-carboxamide
ChEMBL: CHEMBL4639735
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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