Chemical Components in the PDB

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AH4 : Summary

Code

AH4

One-letter code

X

Molecule name

2-(diphenylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(diphenylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide
OpenEye OEToolkits 2.0.6 2-(diphenylamino)-~{N}-[7-(oxidanylamino)-7-oxidanylidene-heptyl]pyrimidine-5-carboxamide

Formula

C24 H27 N5 O3

Formal charge

0

Molecular weight

433.503 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(O)C(CCCCCCNC(c3cnc(N(c1ccccc1)c2ccccc2)nc3)=O)=O
SMILES CACTVS 3.385 ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c2ccccc2)c3ccccc3
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)N(c2ccccc2)c3ncc(cn3)C(=O)NCCCCCCC(=O)NO
Canonical SMILES CACTVS 3.385 ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c2ccccc2)c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)N(c2ccccc2)c3ncc(cn3)C(=O)NCCCCCCC(=O)NO

IUPAC InChI

InChI=1S/C24H27N5O3/c30-22(28-32)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,17-18,32H,1-2,9-10,15-16H2,(H,25,31)(H,28,30)

IUPAC InChI key

QGZYDVAGYRLSKP-UHFFFAOYSA-N
AH4

wwPDB Information

Atom count

59 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-17

Last modified at

2017-12-01

Status

Released

Obsoleted

Not Assigned