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BioLiP

PDB CCD ID: E4G
Number of entries in BioLiP: 3
Chemical formula: C34 H42 N2 O6
InChI: InChI=1S/C34H42N2O6/c1-23(2)27-10-6-9-26(14-27)20-35-21-33(38)32-16-25-8-7-11-29(15-25)40-12-4-5-13-41-30-17-28(34(39)36-32)18-31(19-30)42-22-24(3)37/h6-11,14-15,17-19,23,32-33,35,38H,4-5,12-13,16,20-22H2,1-3H3,(H,36,39)/t32-,33+/m0/s1
InChIKey: MKUSLLRHQBCOIB-JHOUSYSJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)c1cccc(c1)CNC[C@H]([C@@H]2Cc3cccc(c3)OCCCCOc4cc(cc(c4)OCC(=O)C)C(=O)N2)O
CACTVS 3.385CC(C)c1cccc(CNC[CH](O)[CH]2Cc3cccc(OCCCCOc4cc(OCC(C)=O)cc(c4)C(=O)N2)c3)c1
CACTVS 3.385CC(C)c1cccc(CNC[C@@H](O)[C@@H]2Cc3cccc(OCCCCOc4cc(OCC(C)=O)cc(c4)C(=O)N2)c3)c1
OpenEye OEToolkits 2.0.6CC(C)c1cccc(c1)CNCC(C2Cc3cccc(c3)OCCCCOc4cc(cc(c4)OCC(=O)C)C(=O)N2)O
ACDLabs 12.01C2(Cc3cc(OCCCCOc1cc(cc(c1)OCC(C)=O)C(N2)=O)ccc3)C(CNCc4cc(ccc4)C(C)C)O
Name:(4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(2-oxopropoxy)-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-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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