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7NH : Summary

Code

7NH

One-letter code

X

Molecule name

[2'-HYDROXY-3'-(1H-PYRROLO[3,2-C]PYRIDIN-2-YL)-BIPHENYL-3-YLMETHYL]-UREA

Systematic names

ProgramVersionName
ACDLabs 10.04 1-{[2'-hydroxy-3'-(1H-pyrrolo[3,2-c]pyridin-2-yl)biphenyl-3-yl]methyl}urea
OpenEye OEToolkits 1.5.0 [3-[2-hydroxy-3-(1H-pyrrolo[4,5-c]pyridin-2-yl)phenyl]phenyl]methylurea

Formula

C21 H18 N4 O2

Formal charge

0

Molecular weight

358.393 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N)NCc1cccc(c1)c4cccc(c3cc2c(ccnc2)n3)c4O
SMILES CACTVS 3.341 NC(=O)NCc1cccc(c1)c2cccc(c2O)c3[nH]c4ccncc4c3
SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)c2cccc(c2O)c3cc4cnccc4[nH]3)CNC(=O)N
Canonical SMILES CACTVS 3.341 NC(=O)NCc1cccc(c1)c2cccc(c2O)c3[nH]c4ccncc4c3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)c2cccc(c2O)c3cc4cnccc4[nH]3)CNC(=O)N

IUPAC InChI

InChI=1S/C21H18N4O2/c22-21(27)24-11-13-3-1-4-14(9-13)16-5-2-6-17(20(16)26)19-10-15-12-23-8-7-18(15)25-19/h1-10,12,25-26H,11H2,(H3,22,24,27)

IUPAC InChI key

SRPOHNDQBDHONJ-UHFFFAOYSA-N
7NH

wwPDB Information

Atom count

45 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-01-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned