Chemical Components in the PDB

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V65 : Summary

Code

V65

One-letter code

X

Molecule name

4-[(4-chlorobenzyl)(cyclohexyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[(4-chlorobenzyl)(cyclohexyl)amino]-6-(morpholin-4-yl)-1,3,5-triazine-2-carboxamide
OpenEye OEToolkits 1.9.2 4-[(4-chlorophenyl)methyl-cyclohexyl-amino]-6-morpholin-4-yl-1,3,5-triazine-2-carboxamide

Formula

C21 H27 Cl N6 O2

Formal charge

0

Molecular weight

430.931 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccc(cc1)CN(c2nc(nc(n2)C(=O)N)N3CCOCC3)C4CCCCC4
SMILES CACTVS 3.385 NC(=O)c1nc(nc(n1)N(Cc2ccc(Cl)cc2)C3CCCCC3)N4CCOCC4
SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1CN(c2nc(nc(n2)N3CCOCC3)C(=O)N)C4CCCCC4)Cl
Canonical SMILES CACTVS 3.385 NC(=O)c1nc(nc(n1)N(Cc2ccc(Cl)cc2)C3CCCCC3)N4CCOCC4
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1CN(c2nc(nc(n2)N3CCOCC3)C(=O)N)C4CCCCC4)Cl

IUPAC InChI

InChI=1S/C21H27ClN6O2/c22-16-8-6-15(7-9-16)14-28(17-4-2-1-3-5-17)21-25-19(18(23)29)24-20(26-21)27-10-12-30-13-11-27/h6-9,17H,1-5,10-14H2,(H2,23,29)

IUPAC InChI key

WEJFTJFUONLSMW-UHFFFAOYSA-N
V65

wwPDB Information

Atom count

57 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-06-13

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned