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BioLiP

PDB CCD ID: 7U9
Number of entries in BioLiP: 2
Chemical formula: C13 H15 N5 O2
InChI: InChI=1S/C13H15N5O2/c14-7-4-5-18(6-7)13(20)12-16-9-3-1-2-8(11(15)19)10(9)17-12/h1-3,7H,4-6,14H2,(H2,15,19)(H,16,17)/t7-/m1/s1
InChIKey: WHEDMAICUFWICE-SSDOTTSWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[CH]1CCN(C1)C(=O)c2[nH]c3cccc(C(N)=O)c3n2
OpenEye OEToolkits 2.0.6c1cc(c2c(c1)[nH]c(n2)C(=O)N3CCC(C3)N)C(=O)N
OpenEye OEToolkits 2.0.6c1cc(c2c(c1)[nH]c(n2)C(=O)N3CC[C@H](C3)N)C(=O)N
CACTVS 3.385N[C@@H]1CCN(C1)C(=O)c2[nH]c3cccc(C(N)=O)c3n2
Name:2-[(3R)-3-azanylpyrrolidin-1-yl]carbonyl-1H-benzimidazole-4-carboxamide
ZINC: ZINC000584905462
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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