Chemical Components in the PDB

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14S : Summary

Code

14S

One-letter code

X

Molecule name

4-(cyclopentylamino)-2-[(2-methoxybenzyl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(cyclopentylamino)-2-[(2-methoxybenzyl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
OpenEye OEToolkits 1.7.6 4-(cyclopentylamino)-2-[(2-methoxyphenyl)methylamino]-N-[3-(2-oxidanylidenepyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide

Formula

C25 H34 N6 O3

Formal charge

0

Molecular weight

466.576 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C4N(CCCNC(=O)c2cnc(nc2NC1CCCC1)NCc3ccccc3OC)CCC4
SMILES CACTVS 3.370 COc1ccccc1CNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC4CCCC4)n2
SMILES OpenEye OEToolkits 1.7.6 COc1ccccc1CNc2ncc(c(n2)NC3CCCC3)C(=O)NCCCN4CCCC4=O
Canonical SMILES CACTVS 3.370 COc1ccccc1CNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC4CCCC4)n2
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1ccccc1CNc2ncc(c(n2)NC3CCCC3)C(=O)NCCCN4CCCC4=O

IUPAC InChI

InChI=1S/C25H34N6O3/c1-34-21-11-5-2-8-18(21)16-27-25-28-17-20(23(30-25)29-19-9-3-4-10-19)24(33)26-13-7-15-31-14-6-12-22(31)32/h2,5,8,11,17,19H,3-4,6-7,9-10,12-16H2,1H3,(H,26,33)(H2,27,28,29,30)

IUPAC InChI key

ZXZLVQGNVOKCAS-UHFFFAOYSA-N
14S

wwPDB Information

Atom count

68 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-09

Last modified at

2013-03-08

Status

Released

Obsoleted

Not Assigned