Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

O01 : Summary

Code

O01

One-letter code

X

Molecule name

[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]methanamine

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methanamine
OpenEye OEToolkits 1.7.6 [3-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methanamine

Formula

C9 H12 N4 S

Formal charge

0

Molecular weight

208.283 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2c(sc(c1cc(CN)nn1)c2C)C
SMILES CACTVS 3.385 Cc1sc(c(C)n1)c2cc(CN)[nH]n2
SMILES OpenEye OEToolkits 1.7.6 Cc1c(sc(n1)C)c2cc([nH]n2)CN
Canonical SMILES CACTVS 3.385 Cc1sc(c(C)n1)c2cc(CN)[nH]n2
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(sc(n1)C)c2cc([nH]n2)CN

IUPAC InChI

InChI=1S/C9H12N4S/c1-5-9(14-6(2)11-5)8-3-7(4-10)12-13-8/h3H,4,10H2,1-2H3,(H,12,13)

IUPAC InChI key

IPDYKGULJOZYNW-UHFFFAOYSA-N
O01

wwPDB Information

Atom count

26 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-08-25

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned