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BioLiP

PDB CCD ID: E5A
Number of entries in BioLiP: 3
Chemical formula: C30 H43 N3 O4
InChI: InChI=1S/C30H43N3O4/c1-21(2)25-12-8-11-24(16-25)19-31-20-28(34)27-18-23-10-9-13-26(17-23)37-15-7-5-6-14-29(35)33(4)22(3)30(36)32-27/h8-13,16-17,21-22,27-28,31,34H,5-7,14-15,18-20H2,1-4H3,(H,32,36)/t22-,27-,28+/m0/s1
InChIKey: FUURZWWGPRBEOS-QLCOJLISSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1C(=O)NC(Cc2cccc(c2)OCCCCCC(=O)N1C)C(CNCc3cccc(c3)C(C)C)O
OpenEye OEToolkits 2.0.6C[C@H]1C(=O)N[C@@H](Cc2cccc(c2)OCCCCCC(=O)N1C)[C@@H](CNCc3cccc(c3)C(C)C)O
ACDLabs 12.01C3(N(C(CCCCCOc1cc(ccc1)CC(C(CNCc2cc(ccc2)C(C)C)O)NC3=O)=O)C)C
CACTVS 3.385CC(C)c1cccc(CNC[CH](O)[CH]2Cc3cccc(OCCCCCC(=O)N(C)[CH](C)C(=O)N2)c3)c1
CACTVS 3.385CC(C)c1cccc(CNC[C@@H](O)[C@@H]2Cc3cccc(OCCCCCC(=O)N(C)[C@@H](C)C(=O)N2)c3)c1
Name:(10S,13S)-13-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9,10-dimethyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-8,11-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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