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BioLiP Library

PDB CCD ID: B79
Number of entries in BioLiP: 2
Chemical formula: C33 H38 N4 O2
InChI: InChI=1S/C33H38N4O2/c1-35(2)23-30-32(27-15-13-26(14-16-27)12-11-25-9-5-4-6-10-25)31-24-36(21-7-8-22-37(30)31)33(38)34-28-17-19-29(39-3)20-18-28/h4-6,9-10,13-20,30-32H,7-8,21-24H2,1-3H3,(H,34,38)/t30-,31+,32+/m1/s1
InChIKey: VKRCTZCBMKVHCK-RTOKGZNSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)C[C@@H]1[C@@H]([C@H]2N1CCCCN(C2)C(=O)Nc3ccc(cc3)OC)c4ccc(cc4)C#Cc5ccccc5
CACTVS 3.385COc1ccc(NC(=O)N2CCCCN3[CH](CN(C)C)[CH]([CH]3C2)c4ccc(cc4)C#Cc5ccccc5)cc1
CACTVS 3.385COc1ccc(NC(=O)N2CCCCN3[C@H](CN(C)C)[C@@H]([C@@H]3C2)c4ccc(cc4)C#Cc5ccccc5)cc1
OpenEye OEToolkits 2.0.7CN(C)CC1C(C2N1CCCCN(C2)C(=O)Nc3ccc(cc3)OC)c4ccc(cc4)C#Cc5ccccc5
Name:(8R,9S,10S)-10-[(dimethylamino)methyl]-N-(4-methoxyphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
ChEMBL: CHEMBL4284340
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)(download the PDF file).
  • 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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