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BioLiP

PDB CCD ID: 655
Number of entries in BioLiP: 2
Chemical formula: C19 H20 N4 O2
InChI: InChI=1S/C19H20N4O2/c20-18(21)11-8-9-14-15(10-11)23-19(22-14)13-6-3-7-16(17(13)24)25-12-4-1-2-5-12/h3,6-10,12,24H,1-2,4-5H2,(H3,20,21)(H,22,23)
InChIKey: WCFWDBPDMBXMTQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04[O-]c4c(OC1CCCC1)cccc4c3nc2cc(ccc2n3)\C(=[NH2+])N
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)OC2CCCC2)[O-])c3[nH]c4ccc(cc4n3)C(=[NH2+])N
CACTVS 3.341NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cccc(OC4CCCC4)c3[O-]
Name:2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-(CYCLOPENTYLOXY)BENZENOLATE;
CRA_10655
ChEMBL: CHEMBL303992
DrugBank: DB02526
ZINC: ZINC000012354873
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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