Chemical Components in the PDB

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S3M : Summary

Code

S3M

One-letter code

X

Molecule name

(1-methyl-5-phenyl-pyrazol-3-yl)methanol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (1-methyl-5-phenyl-pyrazol-3-yl)methanol

Formula

C11 H12 N2 O

Formal charge

0

Molecular weight

188.226 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cn1nc(CO)cc1c2ccccc2
SMILES OpenEye OEToolkits 2.0.6 Cn1c(cc(n1)CO)c2ccccc2
Canonical SMILES CACTVS 3.385 Cn1nc(CO)cc1c2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.6 Cn1c(cc(n1)CO)c2ccccc2

IUPAC InChI

InChI=1S/C11H12N2O/c1-13-11(7-10(8-14)12-13)9-5-3-2-4-6-9/h2-7,14H,8H2,1H3

IUPAC InChI key

ZMDMCKKOZJKHKG-UHFFFAOYSA-N
S3M

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

2020-03-04

Last modified at

2020-04-17

Status

Released

Obsoleted

Not Assigned