BioLiP

PDB

BioLiP

PDB CCD ID:

EFB

Number of entries in BioLiP:

Chemical formula:

C45 H72 O12

InChI:

InChI=1S/C45H72O12/c1-12-33-17-15-13-14-16-25(3)42(52)44(11,54)43(53)31(9)40(51)30(8)39(50)29(7)38(49)24(2)18-21-37(48)55-41-28(6)34(20-19-33)56-45(32(41)10)36(47)22-26(4)35(57-45)23-27(5)46/h13-15,17-18,21,24-35,38,40-42,46,49,51-52,54H,12,16,19-20,22-23H2,1-11H3/b14-13+,17-15+,21-18+/t24-,25+,26-,27+,28+,29-,30-,31-,32-,33-,34-,35-,38+,40+,41+,42-,44+,45+/m0/s1

InChIKey:

QPRQJOHKNJIMGN-WVUAJZTGSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[CH]1CC[CH]2O[C]3(O[CH](C[CH](C)O)[CH](C)CC3=O)[CH](C)[CH](OC(=O)C=C[CH](C)[CH](O)[CH](C)C(=O)[CH](C)[CH](O)[CH](C)C(=O)[C](C)(O)[CH](O)[CH](C)CC=CC=C1)[CH]2C
OpenEye OEToolkits 1.9.2	CC[C@@H]\1CC[C@H]2[C@H]([C@H]([C@@H]([C@]3(O2)C(=O)C[C@@H]([C@@H](O3)C[C@@H](C)O)C)C)OC(=O)/C=C/[C@@H]([C@H]([C@@H](C(=O)[C@@H]([C@H]([C@@H](C(=O)[C@]([C@H]([C@@H](C/C=C/C=C1)C)O)(C)O)C)O)C)C)O)C)C
ACDLabs 12.01	CC1C3(OC2C(C1OC(=O)C=CC(C)C(O)C(C)C(=O)C(C(O)C(C)C(=O)C(C(O)C(CC=CC=CC(CC)CC2)C)(C)O)C)C)C(CC(C)C(O3)CC(C)O)=O
OpenEye OEToolkits 1.9.2	CCC1CCC2C(C(C(C3(O2)C(=O)CC(C(O3)CC(C)O)C)C)OC(=O)C=CC(C(C(C(=O)C(C(C(C(=O)C(C(C(CC=CC=C1)C)O)(C)O)C)O)C)C)O)C)C
CACTVS 3.385	CC[C@@H]/1CC[C@@H]2O[C@@]3(O[C@@H](C[C@@H](C)O)[C@@H](C)CC3=O)[C@@H](C)[C@H](OC(=O)/C=C/[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@](C)(O)[C@@H](O)[C@H](C)C\C=C\C=C/1)[C@@H]2C

Name:

oligomycin B

ZINC:

ZINC000261504148