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BioLiP

PDB CCD ID: 3GN
Number of entries in BioLiP: 4
Chemical formula: C13 H16 N4 O
InChI: InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m0/s1
InChIKey: JNAHVYVRKWKWKQ-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[C@]1(CCCN1)c2[nH]c3c(cccc3C(N)=O)n2
OpenEye OEToolkits 1.5.0CC1(CCCN1)c2[nH]c3c(cccc3n2)C(=O)N
ACDLabs 10.04O=C(N)c3c1c(nc(n1)C2(NCCC2)C)ccc3
CACTVS 3.341C[C]1(CCCN1)c2[nH]c3c(cccc3C(N)=O)n2
OpenEye OEToolkits 1.5.0C[C@]1(CCCN1)c2[nH]c3c(cccc3n2)C(=O)N
Name:2-[(2S)-2-methylpyrrolidin-2-yl]-1H-benzimidazole-7-carboxamide
ChEMBL: CHEMBL497608
ZINC: ZINC000036470974
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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