Chemical Components in the PDB

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CVP : Summary

Code

CVP

One-letter code

X

Molecule name

4-[(piperazin-1-yl)methyl]-N-{[4-({[(pyridin-3-yl)methyl]carbamoyl}amino)phenyl]methyl}benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[(piperazin-1-yl)methyl]-N-{[4-({[(pyridin-3-yl)methyl]carbamoyl}amino)phenyl]methyl}benzamide
OpenEye OEToolkits 2.0.6 4-(piperazin-1-ylmethyl)-~{N}-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]methyl]benzamide

Formula

C26 H30 N6 O2

Formal charge

0

Molecular weight

458.555 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(ccc(cc1)CNC(c3ccc(CN2CCNCC2)cc3)=O)NC(=O)NCc4cnccc4
SMILES CACTVS 3.385 O=C(NCc1cccnc1)Nc2ccc(CNC(=O)c3ccc(CN4CCNCC4)cc3)cc2
SMILES OpenEye OEToolkits 2.0.6 c1cc(cnc1)CNC(=O)Nc2ccc(cc2)CNC(=O)c3ccc(cc3)CN4CCNCC4
Canonical SMILES CACTVS 3.385 O=C(NCc1cccnc1)Nc2ccc(CNC(=O)c3ccc(CN4CCNCC4)cc3)cc2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cnc1)CNC(=O)Nc2ccc(cc2)CNC(=O)c3ccc(cc3)CN4CCNCC4

IUPAC InChI

InChI=1S/C26H30N6O2/c33-25(23-7-3-21(4-8-23)19-32-14-12-27-13-15-32)29-17-20-5-9-24(10-6-20)31-26(34)30-18-22-2-1-11-28-16-22/h1-11,16,27H,12-15,17-19H2,(H,29,33)(H2,30,31,34)

IUPAC InChI key

UPQVXXVUUYBILK-UHFFFAOYSA-N
CVP

wwPDB Information

Atom count

64 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-04

Last modified at

2018-09-28

Status

Released

Obsoleted

Not Assigned