Chemical Components in the PDB

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4LH : Summary

Code

4LH

One-letter code

X

Molecule name

N-(3-{[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]methyl}phenyl)prop-2-enamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-{[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]methyl}phenyl)prop-2-enamide
OpenEye OEToolkits 1.9.2 N-[3-[[[5-chloranyl-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

Formula

C26 H30 Cl N7 O2

Formal charge

0

Molecular weight

508.015 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3(Nc1c(OC)cc(cc1)N2CCN(C)CC2)ncc(c(n3)NCc4cc(NC(/C=C)=O)ccc4)Cl
SMILES CACTVS 3.385 COc1cc(ccc1Nc2ncc(Cl)c(NCc3cccc(NC(=O)C=C)c3)n2)N4CCN(C)CC4
SMILES OpenEye OEToolkits 1.9.2 CN1CCN(CC1)c2ccc(c(c2)OC)Nc3ncc(c(n3)NCc4cccc(c4)NC(=O)C=C)Cl
Canonical SMILES CACTVS 3.385 COc1cc(ccc1Nc2ncc(Cl)c(NCc3cccc(NC(=O)C=C)c3)n2)N4CCN(C)CC4
Canonical SMILES OpenEye OEToolkits 1.9.2 CN1CCN(CC1)c2ccc(c(c2)OC)Nc3ncc(c(n3)NCc4cccc(c4)NC(=O)C=C)Cl

IUPAC InChI

InChI=1S/C26H30ClN7O2/c1-4-24(35)30-19-7-5-6-18(14-19)16-28-25-21(27)17-29-26(32-25)31-22-9-8-20(15-23(22)36-3)34-12-10-33(2)11-13-34/h4-9,14-15,17H,1,10-13,16H2,2-3H3,(H,30,35)(H2,28,29,31,32)

IUPAC InChI key

UGXCBYVBIJACEK-UHFFFAOYSA-N
4LH

wwPDB Information

Atom count

66 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-04-10

Last modified at

2016-02-05

Status

Released

Obsoleted

Not Assigned