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BioLiP

PDB CCD ID: E5V
Number of entries in BioLiP: 3
Chemical formula: C28 H39 N3 O6
InChI: InChI=1S/C28H39N3O6/c1-34-16-20-10-21-14-22(11-20)29-8-3-4-9-36-23-7-5-6-19(12-23)13-25(31-28(21)33)27(32)26-18-37-24(15-30-26)17-35-2/h5-7,10-12,14,24-27,29-30,32H,3-4,8-9,13,15-18H2,1-2H3,(H,31,33)/t24-,25+,26-,27+/m1/s1
InChIKey: ZMVXRCDFLHBKCX-RAVGUYNFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COCc1cc2cc(c1)NCCCCOc3cccc(c3)CC(NC2=O)C(C4COC(CN4)COC)O
CACTVS 3.385COC[CH]1CN[CH](CO1)[CH](O)[CH]2Cc3cccc(OCCCCNc4cc(COC)cc(c4)C(=O)N2)c3
ACDLabs 12.01COCC4OCC(C(C2Cc3cccc(OCCCCNc1cc(COC)cc(c1)C(N2)=O)c3)O)NC4
CACTVS 3.385COC[C@H]1CN[C@H](CO1)[C@@H](O)[C@@H]2Cc3cccc(OCCCCNc4cc(COC)cc(c4)C(=O)N2)c3
OpenEye OEToolkits 2.0.6COCc1cc2cc(c1)NCCCCOc3cccc(c3)C[C@H](NC2=O)[C@@H]([C@H]4CO[C@H](CN4)COC)O
Name:(4S)-4-{(S)-hydroxy[(3R,6R)-6-(methoxymethyl)morpholin-3-yl]methyl}-19-(methoxymethyl)-11-oxa-3,16-diazatricyclo[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)(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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