Chemical Components in the PDB

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9RS : Summary

Code

9RS

One-letter code

X

Molecule name

N-({3-[5-hydroxy-3-methyl-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazol-1-yl]phenyl}methyl)-N'-phenylurea

Systematic names

ProgramVersionName
ACDLabs 12.01 N-({3-[5-hydroxy-3-methyl-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazol-1-yl]phenyl}methyl)-N'-phenylurea
OpenEye OEToolkits 1.7.6 1-[[3-[3-methyl-5-oxidanyl-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]-3-phenyl-urea

Formula

C25 H22 N6 O2

Formal charge

0

Molecular weight

438.481 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n3(c(c(c2cc1cnccc1n2)c(C)n3)O)c5cc(CNC(Nc4ccccc4)=O)ccc5
SMILES CACTVS 3.385 Cc1nn(c(O)c1c2[nH]c3ccncc3c2)c4cccc(CNC(=O)Nc5ccccc5)c4
SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(n(n1)c2cccc(c2)CNC(=O)Nc3ccccc3)O)c4cc5cnccc5[nH]4
Canonical SMILES CACTVS 3.385 Cc1nn(c(O)c1c2[nH]c3ccncc3c2)c4cccc(CNC(=O)Nc5ccccc5)c4
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(n(n1)c2cccc(c2)CNC(=O)Nc3ccccc3)O)c4cc5cnccc5[nH]4

IUPAC InChI

InChI=1S/C25H22N6O2/c1-16-23(22-13-18-15-26-11-10-21(18)29-22)24(32)31(30-16)20-9-5-6-17(12-20)14-27-25(33)28-19-7-3-2-4-8-19/h2-13,15,29,32H,14H2,1H3,(H2,27,28,33)

IUPAC InChI key

NMKKTNKAENJFOY-UHFFFAOYSA-N
9RS

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

2017-06-06

Last modified at

2017-06-16

Status

Released

Obsoleted

Not Assigned