Chemical Components in the PDB

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B74 : Summary

Code

B74

One-letter code

X

Molecule name

(3-methylphenyl)methanol

Systematic names

ProgramVersionName
ACDLabs 12.01 (3-methylphenyl)methanol
OpenEye OEToolkits 2.0.6 (3-methylphenyl)methanol

Formula

C8 H10 O

Formal charge

0

Molecular weight

122.164 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(O)c1cc(ccc1)C
SMILES CACTVS 3.385 Cc1cccc(CO)c1
SMILES OpenEye OEToolkits 2.0.6 Cc1cccc(c1)CO
Canonical SMILES CACTVS 3.385 Cc1cccc(CO)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cccc(c1)CO

IUPAC InChI

InChI=1S/C8H10O/c1-7-3-2-4-8(5-7)6-9/h2-5,9H,6H2,1H3

IUPAC InChI key

JJCKHVUTVOPLBV-UHFFFAOYSA-N
B74

wwPDB Information

Atom count

19 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-02

Last modified at

2017-09-29

Status

Released

Obsoleted

Not Assigned