Chemical Components in the PDB

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351 : Summary

Code

351

One-letter code

X

Molecule name

1-(3-{5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phenyl)-3-(2-phenoxyphenyl)urea

Systematic names

ProgramVersionName
ACDLabs 10.04 1-(3-{5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phenyl)-3-(2-phenoxyphenyl)urea
OpenEye OEToolkits 1.5.0 1-[3-[5-[4-(aminomethyl)phenyl]-1H-pyrrolo[5,4-b]pyridin-3-yl]phenyl]-3-(2-phenoxyphenyl)urea

Formula

C33 H27 N5 O2

Formal charge

0

Molecular weight

525.6 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc2ccccc2Oc1ccccc1)Nc6cccc(c4c3cc(cnc3nc4)c5ccc(cc5)CN)c6
SMILES CACTVS 3.341 NCc1ccc(cc1)c2cnc3[nH]cc(c4cccc(NC(=O)Nc5ccccc5Oc6ccccc6)c4)c3c2
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)Oc2ccccc2NC(=O)Nc3cccc(c3)c4c[nH]c5c4cc(cn5)c6ccc(cc6)CN
Canonical SMILES CACTVS 3.341 NCc1ccc(cc1)c2cnc3[nH]cc(c4cccc(NC(=O)Nc5ccccc5Oc6ccccc6)c4)c3c2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)Oc2ccccc2NC(=O)Nc3cccc(c3)c4c[nH]c5c4cc(cn5)c6ccc(cc6)CN

IUPAC InChI

InChI=1S/C33H27N5O2/c34-19-22-13-15-23(16-14-22)25-18-28-29(21-36-32(28)35-20-25)24-7-6-8-26(17-24)37-33(39)38-30-11-4-5-12-31(30)40-27-9-2-1-3-10-27/h1-18,20-21H,19,34H2,(H,35,36)(H2,37,38,39)

IUPAC InChI key

KSTUYVHCHCYOAB-UHFFFAOYSA-N
351

wwPDB Information

Atom count

67 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-10-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned