BioLiP

PDB

BioLiP

PDB CCD ID:

WDP

Number of entries in BioLiP:

Chemical formula:

C61 H102 N4 O20 S

InChI:

InChI=1S/C61H102N4O20S/c1-32(2)25-45(66)81-51-39(9)50(34(4)30-77-58-54(75-18)53(74-17)47(67)42(12)80-58)83-56(70)41(11)52(82-46-26-35(5)65(16)29-37(7)78-46)38(8)49(84-57-48(68)44(64-76-19)27-36(6)79-57)33(3)28-61(15,55(69)40(51)10)85-59(71)63-60(13,14)31-62-86(72,73)43-23-21-20-22-24-43/h20-24,32-42,46-54,57-58,62,67-68H,25-31H2,1-19H3,(H,63,71)/b64-44+/t33-,34-,35+,36+,37-,38+,39-,40+,41+,42+,46-,47+,48+,49-,50+,51+,52-,53+,54+,57-,58+,61-/m0/s1

InChIKey:

IXJRUHKGLMWLLP-XMRFQGNKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CON=C1C[CH](C)O[CH](O[CH]2[CH](C)C[C](C)(OC(=O)NC(C)(C)CN[S](=O)(=O)c3ccccc3)C(=O)[CH](C)[CH](OC(=O)CC(C)C)[CH](C)[CH](OC(=O)[CH](C)[CH](O[CH]4C[CH](C)N(C)C[CH](C)O4)[CH]2C)[CH](C)CO[CH]5O[CH](C)[CH](O)[CH](OC)[CH]5OC)[CH]1O
CACTVS 3.385	CO\N=C1/C[C@@H](C)O[C@@H](O[C@H]2[C@@H](C)C[C@](C)(OC(=O)NC(C)(C)CN[S](=O)(=O)c3ccccc3)C(=O)[C@H](C)[C@H](OC(=O)CC(C)C)[C@@H](C)[C@H](OC(=O)[C@H](C)[C@@H](O[C@H]4C[C@@H](C)N(C)C[C@H](C)O4)[C@@H]2C)[C@@H](C)CO[C@@H]5O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]5OC)[C@@H]1O
OpenEye OEToolkits 2.0.7	CC1CC(OC(CN1C)C)OC2C(C(C(CC(C(=O)C(C(C(C(OC(=O)C2C)C(C)COC3C(C(C(C(O3)C)O)OC)OC)C)OC(=O)CC(C)C)C)(C)OC(=O)NC(C)(C)CNS(=O)(=O)c4ccccc4)C)OC5C(C(=NOC)CC(O5)C)O)C
OpenEye OEToolkits 2.0.7	C[C@@H]1C[C@@H](O[C@H](CN1C)C)O[C@H]2[C@@H]([C@H]([C@H](C[C@](C(=O)[C@@H]([C@@H]([C@H]([C@H](OC(=O)[C@@H]2C)[C@@H](C)CO[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)C)O)OC)OC)C)OC(=O)CC(C)C)C)(C)OC(=O)NC(C)(C)CNS(=O)(=O)c4ccccc4)C)O[C@H]5[C@@H](C(=NOC)C[C@H](O5)C)O)C
ACDLabs 12.01	CC3C(OC1C(C(/CC(C)O1)=N/OC)O)C(C(C(C(=O)OC(C(C(C(C(C(C)(OC(=O)NC(C)(CNS(c2ccccc2)(=O)=O)C)C3)=O)C)OC(=O)CC(C)C)C)C(C)COC4C(C(C(C(C)O4)O)OC)OC)C)OC5OC(CN(C(C5)C)C)C)C

Name:

Sequanamycin 9