SEQ2FUN

BioLiP

PDB CCD ID: VJ6
Number of entries in BioLiP: 1
Chemical formula: C28 H41 N3 O9
InChI: InChI=1S/C28H41N3O9/c1-16-8-7-9-22(39-27(29)33)25(40-28(30)34)18(3)10-17(2)24(37-6)23(36-5)15-38-14-19-11-20(31-26(16)32)13-21(12-19)35-4/h8,10-13,17,22-25H,7,9,14-15H2,1-6H3,(H2,29,33)(H2,30,34)(H,31,32)/b16-8+,18-10+/t17-,22-,23-,24+,25-/m0/s1
InChIKey: JUJODNDJFVYZOZ-HJVOAZHASA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CO[C@H]1COCc2cc(NC(=O)\C(=C\CC[C@H](OC(N)=O)[C@@H](OC(N)=O)\C(=C\[C@H](C)[C@H]1OC)C)C)cc(OC)c2
CACTVS 3.370CO[CH]1COCc2cc(NC(=O)C(=CCC[CH](OC(N)=O)[CH](OC(N)=O)C(=C[CH](C)[CH]1OC)C)C)cc(OC)c2
ACDLabs 12.01O=C2Nc1cc(cc(OC)c1)COCC(OC)C(OC)C(C=C(C(OC(=O)N)C(OC(=O)N)CCC=C2C)C)C
OpenEye OEToolkits 1.7.6C[C@H]1/C=C(/[C@@H]([C@H](CC/C=C(/C(=O)Nc2cc(cc(c2)OC)COC[C@@H]([C@@H]1OC)OC)\C)OC(=O)N)OC(=O)N)\C
OpenEye OEToolkits 1.7.6CC1C=C(C(C(CCC=C(C(=O)Nc2cc(cc(c2)OC)COCC(C1OC)OC)C)OC(=O)N)OC(=O)N)C
Name:valerjesomycin;
(4E,8S,9S,10E,12S,13R,14S)-13,14,20-trimethoxy-4,10,12-trimethyl-3-oxo-16-oxa-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaene-8,9-diyl dicarbamate
ZINC: ZINC000098209528
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).