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BioLiP

PDB CCD ID: A9U
Number of entries in BioLiP: 1
Chemical formula: C27 H28 N4 O2
InChI: InChI=1S/C27H28N4O2/c28-26(32)22-8-11-24-25(16-22)30-27(29-24)21-6-9-23(10-7-21)33-18-20-12-14-31(15-13-20)17-19-4-2-1-3-5-19/h1-11,16,20H,12-15,17-18H2,(H2,28,32)(H,29,30)
InChIKey: LTUJRTNXSJGLBT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=O)c1ccc2nc([nH]c2c1)c3ccc(OCC4CCN(CC4)Cc5ccccc5)cc3
ACDLabs 12.01O=C(N)c1ccc2nc(nc2c1)c5ccc(OCC4CCN(Cc3ccccc3)CC4)cc5
OpenEye OEToolkits 1.9.2c1ccc(cc1)CN2CCC(CC2)COc3ccc(cc3)c4[nH]c5cc(ccc5n4)C(=O)N
Name:2-{4-[(1-BENZYLPIPERIDIN-4-YL)METHOXY]PHENYL}-1H-BENZIMIDAZOLE-6-CARBOXAMIDE
ChEMBL: CHEMBL249959
ZINC: ZINC000028960614
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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