Chemical Components in the PDB

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X4U : Summary

Code

X4U

One-letter code

X

Molecule name

Citarinostat

Synonyms

2-[(2-chlorophenyl)(phenyl)amino]-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(2-chlorophenyl)(phenyl)amino]-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide
OpenEye OEToolkits 2.0.7 2-[(2-chlorophenyl)-phenyl-amino]-~{N}-[7-(oxidanylamino)-7-oxidanylidene-heptyl]pyrimidine-5-carboxamide

Formula

C24 H26 Cl N5 O3

Formal charge

0

Molecular weight

467.948 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c1ccccc1Cl)c1ccccc1
SMILES CACTVS 3.385 ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c2ccccc2)c3ccccc3Cl
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)N(c2ccccc2Cl)c3ncc(cn3)C(=O)NCCCCCCC(=O)NO
Canonical SMILES CACTVS 3.385 ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c2ccccc2)c3ccccc3Cl
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)N(c2ccccc2Cl)c3ncc(cn3)C(=O)NCCCCCCC(=O)NO

IUPAC InChI

InChI=1S/C24H26ClN5O3/c25-20-12-7-8-13-21(20)30(19-10-4-3-5-11-19)24-27-16-18(17-28-24)23(32)26-15-9-2-1-6-14-22(31)29-33/h3-5,7-8,10-13,16-17,33H,1-2,6,9,14-15H2,(H,26,32)(H,29,31)

IUPAC InChI key

VLIUIBXPEDFJRF-UHFFFAOYSA-N
X4U

wwPDB Information

Atom count

59 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-05-31

Last modified at

2023-11-01

Status

Released

Obsoleted

Not Assigned