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BioLiP

PDB CCD ID: E5D
Number of entries in BioLiP: 3
Chemical formula: C31 H45 N3 O3
InChI: InChI=1S/C31H45N3O3/c1-5-34-16-8-6-7-11-23(4)17-28(33-30(36)26-14-10-15-27(19-26)31(34)37)29(35)21-32-20-24-12-9-13-25(18-24)22(2)3/h9-10,12-15,18-19,22-23,28-29,32,35H,5-8,11,16-17,20-21H2,1-4H3,(H,33,36)/t23-,28+,29-/m1/s1
InChIKey: MYMHIVTZLXPTIU-LDVROUIZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN1CCCCC[CH](C)C[CH](NC(=O)c2cccc(c2)C1=O)[CH](O)CNCc3cccc(c3)C(C)C
OpenEye OEToolkits 2.0.6CCN1CCCCCC(CC(NC(=O)c2cccc(c2)C1=O)C(CNCc3cccc(c3)C(C)C)O)C
CACTVS 3.385CCN1CCCCC[C@@H](C)C[C@H](NC(=O)c2cccc(c2)C1=O)[C@H](O)CNCc3cccc(c3)C(C)C
ACDLabs 12.01CCN1CCCCCC(C)CC(NC(c2cc(C1=O)ccc2)=O)C(CNCc3cc(ccc3)C(C)C)O
OpenEye OEToolkits 2.0.6CCN1CCCCC[C@H](C[C@H](NC(=O)c2cccc(c2)C1=O)[C@@H](CNCc3cccc(c3)C(C)C)O)C
Name:(9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9-methyl-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione
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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