BioLiP

PDB

BioLiP

PDB CCD ID:

ZIY

Number of entries in BioLiP:

Chemical formula:

C57 H87 N7 O15

InChI:

InChI=1S/C57H87N7O15/c1-15-33(8)46-44(66)29-45(67)79-49(32(6)7)48(68)34(9)50(69)58-39(26-30(2)3)54(73)64-25-17-19-41(64)56(75)62(13)43(28-37-20-22-38(77-14)23-21-37)57(76)78-36(11)47(52(71)59-46)60-51(70)42(27-31(4)5)61(12)55(74)40-18-16-24-63(40)53(72)35(10)65/h20-23,30-34,36,39-44,46-47,49,66H,15-19,24-29H2,1-14H3,(H,58,69)(H,59,71)(H,60,70)/t33-,34-,36+,39-,40-,41-,42+,43-,44-,46+,47-,49-/m0/s1

InChIKey:

UUSZLLQJYRSZIS-LXNNNBEUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)C(C)=O)[C@@H](C)OC(=O)[C@H](Cc3ccc(OC)cc3)N(C)C(=O)[C@@H]4CCCN4C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@@H](OC(=O)C[C@@H]1O)C(C)C
OpenEye OEToolkits 2.0.7	CCC(C)C1C(CC(=O)OC(C(=O)C(C(=O)NC(C(=O)N2CCCC2C(=O)N(C(C(=O)OC(C(C(=O)N1)NC(=O)C(CC(C)C)N(C)C(=O)C3CCCN3C(=O)C(=O)C)C)Cc4ccc(cc4)OC)C)CC(C)C)C)C(C)C)O
OpenEye OEToolkits 2.0.7	CC[C@H](C)[C@@H]1C(CC(=O)O[C@H](C(=O)[C@@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]3CCCN3C(=O)C(=O)C)C)Cc4ccc(cc4)OC)C)CC(C)C)C)C(C)C)O
CACTVS 3.385	CC[CH](C)[CH]1NC(=O)[CH](NC(=O)[CH](CC(C)C)N(C)C(=O)[CH]2CCCN2C(=O)C(C)=O)[CH](C)OC(=O)[CH](Cc3ccc(OC)cc3)N(C)C(=O)[CH]4CCCN4C(=O)[CH](CC(C)C)NC(=O)[CH](C)C(=O)[CH](OC(=O)C[CH]1O)C(C)C
ACDLabs 12.01	CC(=O)C(=O)N1CCCC1C(=O)N(C)C(CC(C)C)C(=O)NC1C(=O)NC(C(O)CC(=O)OC(C(C)C)C(=O)C(C)C(=O)NC(CC(C)C)C(=O)N2CCCC2C(=O)N(C)C(Cc2ccc(OC)cc2)C(=O)OC1C)C(C)CC

Name:

plitidepsin

ChEMBL:

CHEMBL451930

DrugBank:

DB04977