SEQ2FUN

BioLiP

PDB CCD ID: O5F
Number of entries in BioLiP: 2
Chemical formula: C34 H31 N5 O2
InChI: InChI=1S/C34H31N5O2/c1-22(24-17-16-23-9-3-4-10-25(23)19-24)37-34(41)28-13-7-14-30-32(28)39(18-8-15-31(40)35-2)33(38-30)29-21-36-20-26-11-5-6-12-27(26)29/h3-7,9-14,16-17,19-22H,8,15,18H2,1-2H3,(H,35,40)(H,37,41)/t22-/m0/s1
InChIKey: CTPLSMAVLSTZPJ-QFIPXVFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(c1ccc2ccccc2c1)NC(=O)c3cccc4c3n(c(n4)c5cncc6c5cccc6)CCCC(=O)NC
OpenEye OEToolkits 2.0.7C[C@@H](c1ccc2ccccc2c1)NC(=O)c3cccc4c3n(c(n4)c5cncc6c5cccc6)CCCC(=O)NC
CACTVS 3.385CNC(=O)CCCn1c(nc2cccc(C(=O)N[CH](C)c3ccc4ccccc4c3)c12)c5cncc6ccccc56
CACTVS 3.385CNC(=O)CCCn1c(nc2cccc(C(=O)N[C@@H](C)c3ccc4ccccc4c3)c12)c5cncc6ccccc56
ACDLabs 12.01CC(NC(=O)c1cccc2nc(c3cncc4ccccc43)n(CCCC(=O)NC)c12)c1cc2ccccc2cc1
Name:(2P)-2-(isoquinolin-4-yl)-1-[4-(methylamino)-4-oxobutyl]-N-[(1S)-1-(naphthalen-2-yl)ethyl]-1H-benzimidazole-7-carboxamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).