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BioLiP

PDB CCD ID: A1A3C
Number of entries in BioLiP: 2
Chemical formula: C28 H37 N5 O5
InChI: InChI=1S/C28H37N5O5/c1-29-27(34)19-12-20(13-19)33-22-14-17(28(35)30-10-7-11-32(2)3)8-9-21(22)31-26(33)18-15-23(36-4)25(38-6)24(16-18)37-5/h8-9,14-16,19-20H,7,10-13H2,1-6H3,(H,29,34)(H,30,35)/t19-,20-
InChIKey: COJOXDOWRKQNIY-MXVIHJGJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)[CH]1C[CH](C1)n2c3cc(ccc3nc2c4cc(OC)c(OC)c(OC)c4)C(=O)NCCCN(C)C
CACTVS 3.385CNC(=O)[C@@H]1C[C@H](C1)n2c3cc(ccc3nc2c4cc(OC)c(OC)c(OC)c4)C(=O)NCCCN(C)C
OpenEye OEToolkits 2.0.7CNC(=O)C1CC(C1)n2c3cc(ccc3nc2c4cc(c(c(c4)OC)OC)OC)C(=O)NCCCN(C)C
ACDLabs 14.52CN(C)CCCNC(=O)c1ccc2nc(c3cc(OC)c(OC)c(OC)c3)n(c2c1)C1CC(C1)C(=O)NC
Name:N-[3-(dimethylamino)propyl]-1-[(1r,3r)-3-(methylcarbamoyl)cyclobutyl]-2-(3,4,5-trimethoxyphenyl)-1H-1,3-benzimidazole-6-carboxamide
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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