SEQ2FUN

BioLiP

PDB CCD ID: 36L
Number of entries in BioLiP: 1
Chemical formula: C35 H47 N O8
InChI: InChI=1S/C35H47NO8/c1-21(16-27-20-41-25(5)36-27)10-8-11-23(3)34(40-7)24(4)29-19-30(37)35(6)31(44-35)15-14-22(2)28-17-26(18-33(39)42-28)12-9-13-32(38)43-29/h8-11,13-16,20,22,24,26,28-31,34,37H,12,17-19H2,1-7H3/b10-8+,13-9+,15-14+,21-16+,23-11+/t22-,24+,26-,28-,29+,30+,31-,34+,35-/m1/s1
InChIKey: HZCHLCHTTHJHIL-OAMJKPACSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CO[C@H]([C@@H](C)[C@@H]1C[C@H](O)[C@@]2(C)O[C@@H]2\C=C\[C@@H](C)[C@H]3C[C@@H](C\C=C\C(=O)O1)CC(=O)O3)\C(C)=C\C=C\C(C)=C\c4coc(C)n4
OpenEye OEToolkits 1.9.2Cc1nc(co1)C=C(C)C=CC=C(C)C(C(C)C2CC(C3(C(O3)C=CC(C4CC(CC=CC(=O)O2)CC(=O)O4)C)C)O)OC
OpenEye OEToolkits 1.9.2Cc1nc(co1)/C=C(\C)/C=C/C=C(\C)/[C@@H]([C@@H](C)[C@@H]2C[C@@H]([C@@]3([C@H](O3)/C=C/[C@H]([C@H]4C[C@@H](C/C=C/C(=O)O2)CC(=O)O4)C)C)O)OC
CACTVS 3.385CO[CH]([CH](C)[CH]1C[CH](O)[C]2(C)O[CH]2C=C[CH](C)[CH]3C[CH](CC=CC(=O)O1)CC(=O)O3)C(C)=CC=CC(C)=Cc4coc(C)n4
ACDLabs 12.01O=C1OC2C(C=CC4OC4(C(O)CC(OC(=O)C=CCC(C1)C2)C(C)C(OC)C(=C\C=C\C(=C\c3nc(oc3)C)C)\C)C)C
Name:(1R,2R,3E,5R,7R,8S,10S,13E,16R)-8-hydroxy-10-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-2,7-dimethyl-6,11,19-trioxatricyclo[14.3.1.0~5,7~]icosa-3,13-diene-12,18-dione;
Rhizoxin
ZINC: ZINC000098208396
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).