Chemical Components in the PDB

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08G : Summary

Code

08G

One-letter code

X

Molecule name

1-[4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-1-phenylethyl]urea

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-[4-(hydroxymethyl)-1~{H}-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1~{S})-1-phenylethyl]urea

Formula

C16 H17 N5 O2

Formal charge

0

Molecular weight

311.338 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](NC(=O)Nc1cc2[nH]ncc2c(CO)n1)c3ccccc3
SMILES OpenEye OEToolkits 2.0.7 CC(c1ccccc1)NC(=O)Nc2cc3c(cn[nH]3)c(n2)CO
Canonical SMILES CACTVS 3.385 C[C@H](NC(=O)Nc1cc2[nH]ncc2c(CO)n1)c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](c1ccccc1)NC(=O)Nc2cc3c(cn[nH]3)c(n2)CO

IUPAC InChI

InChI=1S/C16H17N5O2/c1-10(11-5-3-2-4-6-11)18-16(23)20-15-7-13-12(8-17-21-13)14(9-22)19-15/h2-8,10,22H,9H2,1H3,(H,17,21)(H2,18,19,20,23)/t10-/m0/s1

IUPAC InChI key

RAXZSEGXMBWYQK-JTQLQIEISA-N
08G

wwPDB Information

Atom count

40 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-06-01

Last modified at

2022-01-28

Status

Released

Obsoleted

Not Assigned