SEQ2FUN

BioLiP

PDB CCD ID: 3H3
Number of entries in BioLiP: 5
Chemical formula: C26 H35 N O6
InChI: InChI=1S/C26H35NO6/c1-17-10-8-6-4-5-7-9-11-25(32)33-26(17)19(3)12-18(2)22(29)16-21(28)13-20-14-23(30)27-24(31)15-20/h4,6,8-12,17-18,20-21,26,28H,5,7,13-16H2,1-3H3,(H,27,30,31)/b6-4-,10-8+,11-9+,19-12+/t17-,18-,21+,26+/m0/s1
InChIKey: OYOKHBHOTQDIPM-UGGBQLGDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2C[C@H]1/C=C/C=C\CC/C=C/C(=O)O[C@H]1/C(=C/[C@H](C)C(=O)C[C@@H](CC2CC(=O)NC(=O)C2)O)/C
CACTVS 3.385C[CH]1C=CC=CCCC=CC(=O)O[CH]1C(C)=C[CH](C)C(=O)C[CH](O)CC2CC(=O)NC(=O)C2
ACDLabs 12.01O=C1NC(=O)CC(C1)CC(O)CC(=O)C(/C=C(/C2OC(=O)C=CCCC=CC=CC2C)C)C
OpenEye OEToolkits 1.9.2CC1C=CC=CCCC=CC(=O)OC1C(=CC(C)C(=O)CC(CC2CC(=O)NC(=O)C2)O)C
CACTVS 3.385C[C@H]1/C=C/C=C\CC/C=C/C(=O)O[C@H]1C(/C)=C/[C@H](C)C(=O)C[C@H](O)CC2CC(=O)NC(=O)C2
Name:4-{(2R,5S,6E)-2-hydroxy-5-methyl-7-[(2R,3S,4E,6Z,10E)-3-methyl-12-oxooxacyclododeca-4,6,10-trien-2-yl]-4-oxooct-6-en-1-yl}piperidine-2,6-dione
ZINC: ZINC000263620869
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).