Chemical Components in the PDB

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H24 : Summary

Code

H24

One-letter code

X

Molecule name

(6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one

Systematic names

ProgramVersionName
ACDLabs 10.04 (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one
OpenEye OEToolkits 1.5.0 (6S)-2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one

Formula

C19 H21 N3 O2

Formal charge

0

Molecular weight

323.389 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C3N(C(=NC(c2cc(c1cccc(OC)c1)ccc2)(C)C3)N)C
SMILES CACTVS 3.341 COc1cccc(c1)c2cccc(c2)[C]3(C)CC(=O)N(C)C(=N3)N
SMILES OpenEye OEToolkits 1.5.0 CC1(CC(=O)N(C(=N1)N)C)c2cccc(c2)c3cccc(c3)OC
Canonical SMILES CACTVS 3.341 COc1cccc(c1)c2cccc(c2)[C@]3(C)CC(=O)N(C)C(=N3)N
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@]1(CC(=O)N(C(=N1)N)C)c2cccc(c2)c3cccc(c3)OC

IUPAC InChI

InChI=1S/C19H21N3O2/c1-19(12-17(23)22(2)18(20)21-19)15-8-4-6-13(10-15)14-7-5-9-16(11-14)24-3/h4-11H,12H2,1-3H3,(H2,20,21)/t19-/m0/s1

IUPAC InChI key

LQOCXPOKEPYGTJ-IBGZPJMESA-N
H24

wwPDB Information

Atom count

45 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-08-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned