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BioLiP

PDB CCD ID: VNZ
Number of entries in BioLiP: 2
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(CCCN1CCc2cc(c(cc2CC1=O)OC)OC)C[C@H]3Cc4c3cc(c(c4)OC)OC
CACTVS 3.385COc1cc2CCN(CCCN(C)C[C@H]3Cc4cc(OC)c(OC)cc34)C(=O)Cc2cc1OC
CACTVS 3.385COc1cc2CCN(CCCN(C)C[CH]3Cc4cc(OC)c(OC)cc34)C(=O)Cc2cc1OC
OpenEye OEToolkits 2.0.7CN(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, 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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