Chemical Components in the PDB

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P7D : Summary

Code

P7D

One-letter code

X

Molecule name

Resminostat

Synonyms

(2E)-3-[1-({4-[(dimethylamino)methyl]phenyl}sulfonyl)-1H-pyrrol-3-yl]-N-hydroxyprop-2-enamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E)-3-[1-({4-[(dimethylamino)methyl]phenyl}sulfonyl)-1H-pyrrol-3-yl]-N-hydroxyprop-2-enamide
OpenEye OEToolkits 2.0.7 (~{E})-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]-~{N}-oxidanyl-prop-2-enamide

Formula

C16 H19 N3 O4 S

Formal charge

0

Molecular weight

349.405 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(ccc1CN(C)C)S(n2ccc(\C=C\C(=O)NO)c2)(=O)=O
SMILES CACTVS 3.385 CN(C)Cc1ccc(cc1)[S](=O)(=O)n2ccc(C=CC(=O)NO)c2
SMILES OpenEye OEToolkits 2.0.7 CN(C)Cc1ccc(cc1)S(=O)(=O)n2ccc(c2)C=CC(=O)NO
Canonical SMILES CACTVS 3.385 CN(C)Cc1ccc(cc1)[S](=O)(=O)n2ccc(\C=C\C(=O)NO)c2
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(C)Cc1ccc(cc1)S(=O)(=O)n2ccc(c2)/C=C/C(=O)NO

IUPAC InChI

InChI=1S/C16H19N3O4S/c1-18(2)11-13-3-6-15(7-4-13)24(22,23)19-10-9-14(12-19)5-8-16(20)17-21/h3-10,12,21H,11H2,1-2H3,(H,17,20)/b8-5+

IUPAC InChI key

FECGNJPYVFEKOD-VMPITWQZSA-N
P7D

wwPDB Information

Atom count

43 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-08-02

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned