Chemical Components in the PDB

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633 : Summary

Code

633

One-letter code

X

Molecule name

N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}propanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}propanamide
OpenEye OEToolkits 2.0.4 ~{N}-[3-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]propanamide

Formula

C26 H29 N7 O2

Formal charge

0

Molecular weight

471.554 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c12c(nc(nc1ncc2)Nc4ccc(N3CCN(CC3)C)cc4)Oc5cc(NC(CC)=O)ccc5
SMILES CACTVS 3.385 CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(cc3)N4CCN(C)CC4)nc5[nH]ccc25)c1
SMILES OpenEye OEToolkits 2.0.4 CCC(=O)Nc1cccc(c1)Oc2c3cc[nH]c3nc(n2)Nc4ccc(cc4)N5CCN(CC5)C
Canonical SMILES CACTVS 3.385 CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(cc3)N4CCN(C)CC4)nc5[nH]ccc25)c1
Canonical SMILES OpenEye OEToolkits 2.0.4 CCC(=O)Nc1cccc(c1)Oc2c3cc[nH]c3nc(n2)Nc4ccc(cc4)N5CCN(CC5)C

IUPAC InChI

InChI=1S/C26H29N7O2/c1-3-23(34)28-19-5-4-6-21(17-19)35-25-22-11-12-27-24(22)30-26(31-25)29-18-7-9-20(10-8-18)33-15-13-32(2)14-16-33/h4-12,17H,3,13-16H2,1-2H3,(H,28,34)(H2,27,29,30,31)

IUPAC InChI key

JZXKYJJXGSXWTQ-UHFFFAOYSA-N
633

wwPDB Information

Atom count

64 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-01-18

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned