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BioLiP

PDB CCD ID: 3OT
Number of entries in BioLiP: 2
Chemical formula: C29 H31 N3 O3
InChI: InChI=1S/C29H31N3O3/c1-34-28-21-23(8-5-9-27(28)33)24-11-12-26-25(20-24)30-29(13-10-22-6-3-2-4-7-22)32(26)15-14-31-16-18-35-19-17-31/h2-9,11-12,20-21H,10,13-19H2,1H3
InChIKey: ZSTNBLSPAMZIQD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC1=CC(=CC=CC1=O)c2ccc3n(CCN4CCOCC4)c(CCc5ccccc5)nc3c2
ACDLabs 12.01O=C1C=CC=C(C=C1OC)c2cc3nc(n(c3cc2)CCN4CCOCC4)CCc5ccccc5
OpenEye OEToolkits 1.9.2COC1=CC(=CC=CC1=O)c2ccc3c(c2)nc(n3CCN4CCOCC4)CCc5ccccc5
Name:2-methoxy-4-{1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazol-5-yl}cyclohepta-2,4,6-trien-1-one
ChEMBL: CHEMBL4103593
ZINC: ZINC000263621360
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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