Chemical Components in the PDB

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0P5 : Summary

Code

0P5

One-letter code

X

Molecule name

4-{4-[(1H-benzimidazol-2-ylmethyl)amino]-6-(2-chloro-4-methoxyphenoxy)pyrimidin-2-yl}piperazin-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{4-[(1H-benzimidazol-2-ylmethyl)amino]-6-(2-chloro-4-methoxyphenoxy)pyrimidin-2-yl}piperazin-2-one
OpenEye OEToolkits 1.7.6 4-[4-(1H-benzimidazol-2-ylmethylamino)-6-(2-chloranyl-4-methoxy-phenoxy)pyrimidin-2-yl]piperazin-2-one

Formula

C23 H22 Cl N7 O3

Formal charge

0

Molecular weight

479.919 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc5cc(OC)ccc5Oc3nc(nc(NCc2nc1ccccc1n2)c3)N4CC(=O)NCC4
SMILES CACTVS 3.370 COc1ccc(Oc2cc(NCc3[nH]c4ccccc4n3)nc(n2)N5CCNC(=O)C5)c(Cl)c1
SMILES OpenEye OEToolkits 1.7.6 COc1ccc(c(c1)Cl)Oc2cc(nc(n2)N3CCNC(=O)C3)NCc4[nH]c5ccccc5n4
Canonical SMILES CACTVS 3.370 COc1ccc(Oc2cc(NCc3[nH]c4ccccc4n3)nc(n2)N5CCNC(=O)C5)c(Cl)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1ccc(c(c1)Cl)Oc2cc(nc(n2)N3CCNC(=O)C3)NCc4[nH]c5ccccc5n4

IUPAC InChI

InChI=1S/C23H22ClN7O3/c1-33-14-6-7-18(15(24)10-14)34-22-11-19(29-23(30-22)31-9-8-25-21(32)13-31)26-12-20-27-16-4-2-3-5-17(16)28-20/h2-7,10-11H,8-9,12-13H2,1H3,(H,25,32)(H,27,28)(H,26,29,30)

IUPAC InChI key

CWWLCYZCSRQXMN-UHFFFAOYSA-N
0P5

wwPDB Information

Atom count

56 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-04-05

Last modified at

2012-09-07

Status

Released

Obsoleted

Not Assigned