Chemical Components in the PDB

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1H2 : Summary

Code

1H2

One-letter code

X

Molecule name

3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(R)-hydroxy(phenyl)methyl]phenol

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(R)-hydroxy(phenyl)methyl]phenol
OpenEye OEToolkits 1.7.6 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(R)-oxidanyl(phenyl)methyl]phenol

Formula

C18 H17 N O3

Formal charge

0

Molecular weight

295.332 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n3oc(c(c1cc(O)cc(c1)C(O)c2ccccc2)c3C)C
SMILES CACTVS 3.370 Cc1onc(C)c1c2cc(O)cc(c2)[CH](O)c3ccccc3
SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(on1)C)c2cc(cc(c2)O)C(c3ccccc3)O
Canonical SMILES CACTVS 3.370 Cc1onc(C)c1c2cc(O)cc(c2)[C@H](O)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(on1)C)c2cc(cc(c2)O)[C@@H](c3ccccc3)O

IUPAC InChI

InChI=1S/C18H17NO3/c1-11-17(12(2)22-19-11)14-8-15(10-16(20)9-14)18(21)13-6-4-3-5-7-13/h3-10,18,20-21H,1-2H3/t18-/m1/s1

IUPAC InChI key

FEQUIPXIENTMJN-GOSISDBHSA-N
1H2

wwPDB Information

Atom count

39 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-01

Last modified at

2013-02-08

Status

Released

Obsoleted

Not Assigned