Chemical Components in the PDB

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VEH : Summary

Code

VEH

One-letter code

X

Molecule name

6-[[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxidanylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]amino]-N-[3-(dimethylamino)propyl]pyridine-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 6-[[5-[2-[(1~{S})-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxidanylidene-3~{H}-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]amino]-~{N}-[3-(dimethylamino)propyl]pyridine-2-carboxamide

Formula

C29 H37 N7 O4 S2

Formal charge

0

Molecular weight

611.779 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN[S](=O)(=O)c1cc(cc2CN([CH](C)C3CC3)C(=O)c12)c4sc(Nc5cccc(n5)C(=O)NCCCN(C)C)nc4C
SMILES OpenEye OEToolkits 2.0.7 Cc1c(sc(n1)Nc2cccc(n2)C(=O)NCCCN(C)C)c3cc4c(c(c3)S(=O)(=O)NC)C(=O)N(C4)C(C)C5CC5
Canonical SMILES CACTVS 3.385 CN[S](=O)(=O)c1cc(cc2CN([C@@H](C)C3CC3)C(=O)c12)c4sc(Nc5cccc(n5)C(=O)NCCCN(C)C)nc4C
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(sc(n1)Nc2cccc(n2)C(=O)NCCCN(C)C)c3cc4c(c(c3)S(=O)(=O)NC)C(=O)N(C4)[C@@H](C)C5CC5

IUPAC InChI

InChI=1S/C29H37N7O4S2/c1-17-26(41-29(32-17)34-24-9-6-8-22(33-24)27(37)31-12-7-13-35(4)5)20-14-21-16-36(18(2)19-10-11-19)28(38)25(21)23(15-20)42(39,40)30-3/h6,8-9,14-15,18-19,30H,7,10-13,16H2,1-5H3,(H,31,37)(H,32,33,34)/t18-/m0/s1

IUPAC InChI key

SMMGDTUHUMCVSB-SFHVURJKSA-N
VEH

wwPDB Information

Atom count

79 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-05-11

Last modified at

2021-07-09

Status

Released

Obsoleted

Not Assigned