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V6D : Summary

Code

V6D

One-letter code

X

Molecule name

(3S,6Z,8E,11S,15R)-15-amino-3-[(1E,3E,5E)-7-(dimethylamino)-2,5-dimethylhepta-1,3,5-trien-1-yl]-9,11-dimethyl-4,12-dioxa-20-thia-21-azabicyclo[16.2.1]henicosa-1(21),6,8,18-tetraene-5,13-dione

Synonyms

des-methyl Pateamine A

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S,6Z,8E,11S,15R)-15-amino-3-[(1E,3E,5E)-7-(dimethylamino)-2,5-dimethylhepta-1,3,5-trien-1-yl]-9,11-dimethyl-4,12-dioxa-20-thia-21-azabicyclo[16.2.1]henicosa-1(21),6,8,18-tetraene-5,13-dione
OpenEye OEToolkits 2.0.7 (3~{S},6~{Z},8~{E},11~{S},15~{R})-15-azanyl-3-[(1~{E},3~{E},5~{E})-7-(dimethylamino)-2,5-dimethyl-hepta-1,3,5-trienyl]-9,11-dimethyl-4,12-dioxa-20-thia-21-azabicyclo[16.2.1]henicosa-1(21),6,8,18-tetraene-5,13-dione

Formula

C30 H43 N3 O4 S

Formal charge

0

Molecular weight

541.745 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(=CC=CC(=O)OC(Cc2scc(CCC(N)CC(=O)OC(C1)C)n2)[C@H]=C(C)C=[C@H]C(C)=[C@H]CN(C)C)C
SMILES CACTVS 3.385 C[CH]1CC(=CC=CC(=O)O[CH](Cc2scc(CC[CH](N)CC(=O)O1)n2)C=C(C)C=CC(C)=CCN(C)C)C
SMILES OpenEye OEToolkits 2.0.7 CC1CC(=CC=CC(=O)OC(Cc2nc(cs2)CCC(CC(=O)O1)N)C=C(C)C=CC(=CCN(C)C)C)C
Canonical SMILES CACTVS 3.385 C[C@H]1C\C(=C\C=C/C(=O)O[C@@H](Cc2scc(CC[C@@H](N)CC(=O)O1)n2)/C=C(C)/C=C/C(C)=C/CN(C)C)C
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H]1C/C(=C/C=C\C(=O)O[C@@H](Cc2nc(cs2)CC[C@H](CC(=O)O1)N)/C=C(\C)/C=C/C(=C/CN(C)C)/C)/C

IUPAC InChI

InChI=1S/C30H43N3O4S/c1-21(14-15-33(5)6)10-11-23(3)17-27-19-28-32-26(20-38-28)13-12-25(31)18-30(35)36-24(4)16-22(2)8-7-9-29(34)37-27/h7-11,14,17,20,24-25,27H,12-13,15-16,18-19,31H2,1-6H3/b9-7-,11-10+,21-14+,22-8+,23-17+/t24-,25+,27+/m0/s1

IUPAC InChI key

OKCOLQKYUABEJR-GFYARHHKSA-N
V6D

wwPDB Information

Atom count

81 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-07-07

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned