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BioLiP

PDB CCD ID: 2RR
Number of entries in BioLiP: 3
Chemical formula: C20 H17 N7 O2
InChI: InChI=1S/C20H17N7O2/c21-10-3-11-23-19-18(25-29-26-19)20-24-15-4-1-2-5-16(15)27(20)12-17(28)13-6-8-14(22)9-7-13/h1-2,4-9H,3,11-12,22H2,(H,23,26)
InChIKey: LSFOZQQVTWFMNS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(c1ccc(N)cc1)Cn3c4ccccc4nc3c2nonc2NCCC#N
CACTVS 3.385Nc1ccc(cc1)C(=O)Cn2c3ccccc3nc2c4nonc4NCCC#N
OpenEye OEToolkits 1.7.6c1ccc2c(c1)nc(n2CC(=O)c3ccc(cc3)N)c4c(non4)NCCC#N
Name:3-[(4-{1-[2-(4-aminophenyl)-2-oxoethyl]-1H-benzimidazol-2-yl}-1,2,5-oxadiazol-3-yl)amino]propanenitrile
ChEMBL: CHEMBL3422109
ZINC: ZINC000038331604
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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