Chemical Components in the PDB

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0JF : Summary

Code

0JF

One-letter code

X

Molecule name

(3S)-N-(4-methylbenzyl)-1-{2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}piperidine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-N-(4-methylbenzyl)-1-{2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}piperidine-3-carboxamide
OpenEye OEToolkits 1.7.6 (3S)-N-[(4-methylphenyl)methyl]-1-[2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl]piperidine-3-carboxamide

Formula

C27 H33 N5 O4

Formal charge

0

Molecular weight

491.582 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCc1ccc(cc1)C)C4CCCN(c2nc(ncc2)Nc3cc(OC)c(OC)c(OC)c3)C4
SMILES CACTVS 3.370 COc1cc(Nc2nccc(n2)N3CCC[CH](C3)C(=O)NCc4ccc(C)cc4)cc(OC)c1OC
SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)CNC(=O)C2CCCN(C2)c3ccnc(n3)Nc4cc(c(c(c4)OC)OC)OC
Canonical SMILES CACTVS 3.370 COc1cc(Nc2nccc(n2)N3CCC[C@@H](C3)C(=O)NCc4ccc(C)cc4)cc(OC)c1OC
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)CNC(=O)[C@H]2CCCN(C2)c3ccnc(n3)Nc4cc(c(c(c4)OC)OC)OC

IUPAC InChI

InChI=1S/C27H33N5O4/c1-18-7-9-19(10-8-18)16-29-26(33)20-6-5-13-32(17-20)24-11-12-28-27(31-24)30-21-14-22(34-2)25(36-4)23(15-21)35-3/h7-12,14-15,20H,5-6,13,16-17H2,1-4H3,(H,29,33)(H,28,30,31)/t20-/m0/s1

IUPAC InChI key

BAQAWVMHTOQJCI-FQEVSTJZSA-N
0JF

wwPDB Information

Atom count

69 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-23

Last modified at

2012-02-03

Status

Released

Obsoleted

Not Assigned