Chemical Components in the PDB

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JAS : Summary

Code

JAS

One-letter code

X

Molecule name

JASPISAMIDE A

Systematic names

ProgramVersionName
ACDLabs 10.04 (10S,11R,14S,16S,20S,21R,24E)-14,16-dihydroxy-20-{(2S,3S,7R,8R,10E)-11-[(hydroxymethyl)(methyl)amino]-2,8-dimethoxy-3,7-dimethyl-6-oxoundec-10-en-1-yl}-10-methoxy-11,21-dimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1~2,5~.1~6,9~]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaene-12,18-dione

Formula

C44 H64 N4 O13

Formal charge

0

Molecular weight

856.998 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(C(C)C(OC)C\C=C\N(C)CO)CCC(C)C(OC)CC4OC(=O)CC(O)CC(O)CC(=O)C(C)C(OC)c1nc(oc1)c2nc(oc2)c3nc(oc3)C=CCCC4C
SMILES CACTVS 3.341 CO[CH](CC=CN(C)CO)[CH](C)C(=O)CC[CH](C)[CH](C[CH]1OC(=O)C[CH](O)C[CH](O)CC(=O)[CH](C)[CH](OC)c2coc(n2)c3coc(n3)c4coc(C=CCC[CH]1C)n4)OC
SMILES OpenEye OEToolkits 1.5.0 CC1CCC=Cc2nc(co2)-c3nc(co3)-c4nc(co4)C(C(C(=O)CC(CC(CC(=O)OC1CC(C(C)CCC(=O)C(C)C(CC=CN(C)CO)OC)OC)O)O)C)OC
Canonical SMILES CACTVS 3.341 CO[C@H](C/C=C/N(C)CO)[C@@H](C)C(=O)CC[C@H](C)[C@H](C[C@@H]1OC(=O)C[C@@H](O)C[C@H](O)CC(=O)[C@H](C)[C@H](OC)c2coc(n2)c3coc(n3)c4coc(/C=C/CC[C@H]1C)n4)OC
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H]1CC\C=C\c2nc(co2)-c3nc(co3)-c4nc(co4)[C@H]([C@H](C(=O)C[C@H](C[C@@H](CC(=O)O[C@H]1C[C@@H]([C@@H](C)CCC(=O)[C@H](C)[C@@H](C\C=C\N(C)CO)OC)OC)O)O)C)OC

IUPAC InChI

InChI=1S/C44H64N4O13/c1-26-12-9-10-14-40-45-33(23-58-40)43-47-34(24-60-43)44-46-32(22-59-44)42(57-8)29(4)36(53)19-30(50)18-31(51)20-41(54)61-39(26)21-38(56-7)27(2)15-16-35(52)28(3)37(55-6)13-11-17-48(5)25-49/h10-11,14,17,22-24,26-31,37-39,42,49-51H,9,12-13,15-16,18-21,25H2,1-8H3/b14-10+,17-11+/t26-,27+,28+,29+,30+,31+,37-,38+,39+,42+/m1/s1

IUPAC InChI key

VMTDLKOWOZYTPX-RZKNNNBGSA-N
JAS

wwPDB Information

Atom count

125 (61 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-09-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned