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BioLiP Library

PDB CCD ID: 62U
Number of entries in BioLiP: 1
Chemical formula: C33 H42 N2 O10
InChI: InChI=1S/C33H42N2O10/c1-17-14-21-28(37)26(25(22-12-9-13-44-22)29(38)31(21)43-7)35-32(39)18(2)10-8-11-23(41-5)30(45-33(34)40)20(4)16-19(3)27(36)24(15-17)42-6/h9,12-13,17,23-24,27,30,36H,2-4,8,10-11,14-16H2,1,5-7H3,(H2,34,40)(H,35,39)/t17-,23+,24+,27-,30-/m1/s1
InChIKey: XMEICFYRKVBCNU-HRCSNGDCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@H]1C[C@@H]([C@@H](C(C=C([C@H]([C@H](C=CC=C(C(=O)NC2=C(C(=O)C(=C(C1)C2=O)OC)c3ccco3)C)OC)OC(=O)N)C)C)O)OC
CACTVS 3.370CO[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)c3occc3
ACDLabs 12.01O=C2C3=C(OC)C(=O)C(c1occc1)=C2NC(=O)\C(=C)CCCC(OC)C(OC(=O)N)\C(=C)C\C(=C)C(O)C(OC)CC(C)C3
CACTVS 3.370CO[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)c3occc3
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)c3ccco3)C)OC)OC(=O)N)C)C)O)OC
Name:(8S,9R,13R,14S,16R)-21-(furan-2-yl)-13-hydroxy-8,14,19-trimethoxy-16-methyl-4,10,12-trimethylidene-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),18-dien-9-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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