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7XD : Summary

Code

7XD

One-letter code

X

Molecule name

1-[[3-[2-oxidanyl-3-(1~{H}-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-phenyl-urea

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 1-[[3-[2-oxidanyl-3-(1~{H}-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-phenyl-urea

Formula

C27 H22 N4 O2

Formal charge

0

Molecular weight

434.489 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Oc1c(cccc1c2cccc(CNC(=O)Nc3ccccc3)c2)c4[nH]c5ccncc5c4
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)NC(=O)NCc2cccc(c2)c3cccc(c3O)c4cc5cnccc5[nH]4
Canonical SMILES CACTVS 3.385 Oc1c(cccc1c2cccc(CNC(=O)Nc3ccccc3)c2)c4[nH]c5ccncc5c4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)NC(=O)NCc2cccc(c2)c3cccc(c3O)c4cc5cnccc5[nH]4

IUPAC InChI

InChI=1S/C27H22N4O2/c32-26-22(10-5-11-23(26)25-15-20-17-28-13-12-24(20)31-25)19-7-4-6-18(14-19)16-29-27(33)30-21-8-2-1-3-9-21/h1-15,17,31-32H,16H2,(H2,29,30,33)

IUPAC InChI key

MYWMHTLQFNYXPC-UHFFFAOYSA-N
7XD

wwPDB Information

Atom count

55 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-12-09

Last modified at

2017-06-16

Status

Released

Obsoleted

Not Assigned