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BioLiP

PDB CCD ID: T2W
Number of entries in BioLiP: 3
Chemical formula: C27 H44 N2 O5
InChI: InChI=1S/C27H44N2O5/c1-19(8-15-23-17-27(5,32)18-26(3,4)34-23)7-10-21-11-13-22(14-12-21)29-24(30)16-9-20(2)33-25(31)28-6/h7-9,15-16,20-23,32H,10-14,17-18H2,1-6H3,(H,28,31)(H,29,30)/b15-8+,16-9-,19-7+/t20-,21-,22+,23+,27+/m0/s1
InChIKey: WXUPGKFMAYJXHQ-PSSYVFDHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C=CC(=O)NC1CCC(CC1)CC=C(C)C=CC2CC(CC(O2)(C)C)(C)O)OC(=O)NC
OpenEye OEToolkits 2.0.7C[C@@H](/C=C\C(=O)NC1CCC(CC1)C/C=C(\C)/C=C/[C@@H]2C[C@@](CC(O2)(C)C)(C)O)OC(=O)NC
CACTVS 3.385CNC(=O)O[CH](C)C=CC(=O)N[CH]1CC[CH](CC1)CC=C(C)C=C[CH]2C[C](C)(O)CC(C)(C)O2
CACTVS 3.385CNC(=O)O[C@@H](C)\C=C/C(=O)N[C@H]1CC[C@H](CC1)C\C=C(C)\C=C\[C@@H]2C[C@@](C)(O)CC(C)(C)O2
Name:[(~{Z},2~{S})-5-[[4-[(2~{E},4~{E})-3-methyl-5-[(2~{S},4~{R})-4,6,6-trimethyl-4-oxidanyl-oxan-2-yl]penta-2,4-dienyl]cyclohexyl]amino]-5-oxidanylidene-pent-3-en-2-yl] ~{N}-methylcarbamate
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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