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BioLiP Library

PDB CCD ID: 814
Number of entries in BioLiP: 1
Chemical formula: C35 H44 N2 O9
InChI: InChI=1S/C35H44N2O9/c1-19-16-24-30(39)28(27(31(40)33(24)45-7)23-13-9-8-10-14-23)37-34(41)20(2)12-11-15-25(43-5)32(46-35(36)42)22(4)18-21(3)29(38)26(17-19)44-6/h8-15,18-19,21,25-26,29,32,38H,16-17H2,1-7H3,(H2,36,42)(H,37,41)/b15-11-,20-12+,22-18+/t19-,21-,25+,26+,29-,32-/m1/s1
InChIKey: PYMOVVPUXVGPNQ-BRFDUPECSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=C(C(=O)C(=C(C1)C2=O)OC)c3ccccc3)C)OC)OC(=O)N)C)C)O)OC
OpenEye OEToolkits 1.7.6C[C@H]1C[C@@H]([C@@H]([C@@H](C=C(C([C@H](/C=C\C=C(\C(=O)NC2=C(C(=O)C(=C(C1)C2=O)OC)c3ccccc3)/C)OC)OC(=O)N)C)C)O)OC
CACTVS 3.385CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C(=C(NC(=O)\C(=C\C=C/[C@H](OC)[C@H](OC(N)=O)\C(=C\[C@@H](C)[C@H]1O)C)C)C2=O)c3ccccc3
CACTVS 3.385CO[CH]1C[CH](C)CC2=C(OC)C(=O)C(=C(NC(=O)C(=CC=C[CH](OC)[CH](OC(N)=O)C(=C[CH](C)[CH]1O)C)C)C2=O)c3ccccc3
Name:[(3R,5S,6R,7R,11S,12Z,14E)-5,11,21-trimethoxy-3,7,9,15-tetramethyl-6-oxidanyl-16,20,22-tris(oxidanylidene)-19-phenyl-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate
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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