BioLiP

PDB

BioLiP

PDB CCD ID:

VNZ

Number of entries in BioLiP:

Chemical formula:

C27 H36 N2 O5

InChI:

InChI=1S/C27H36N2O5/c1-28(17-21-11-20-14-25(33-4)26(34-5)16-22(20)21)8-6-9-29-10-7-18-12-23(31-2)24(32-3)13-19(18)15-27(29)30/h12-14,16,21H,6-11,15,17H2,1-5H3/t21-/m1/s1

InChIKey:

ACRHBAYQBXXRTO-OAQYLSRUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(CCCN1CCc2cc(c(cc2CC1=O)OC)OC)C[C@H]3Cc4c3cc(c(c4)OC)OC
CACTVS 3.385	COc1cc2CCN(CCCN(C)C[C@H]3Cc4cc(OC)c(OC)cc34)C(=O)Cc2cc1OC
CACTVS 3.385	COc1cc2CCN(CCCN(C)C[CH]3Cc4cc(OC)c(OC)cc34)C(=O)Cc2cc1OC
OpenEye OEToolkits 2.0.7	CN(CCCN1CCc2cc(c(cc2CC1=O)OC)OC)CC3Cc4c3cc(c(c4)OC)OC

Name:

Ivabradine;
3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methyl-amino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;
3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl-methyl-amino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one

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).