Chemical Components in the PDB

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0VD : Summary

Code

0VD

One-letter code

X

Molecule name

(3S)-3-amino-1-[4-(benzyloxy)phenyl]-4-(1H-imidazol-4-yl)butan-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-3-amino-1-[4-(benzyloxy)phenyl]-4-(1H-imidazol-4-yl)butan-2-one
OpenEye OEToolkits 1.7.6 (3S)-3-azanyl-4-(1H-imidazol-4-yl)-1-(4-phenylmethoxyphenyl)butan-2-one

Formula

C20 H21 N3 O2

Formal charge

0

Molecular weight

335.4 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(C(N)Cc1ncnc1)Cc3ccc(OCc2ccccc2)cc3
SMILES CACTVS 3.370 N[CH](Cc1c[nH]cn1)C(=O)Cc2ccc(OCc3ccccc3)cc2
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)COc2ccc(cc2)CC(=O)C(Cc3c[nH]cn3)N
Canonical SMILES CACTVS 3.370 N[C@@H](Cc1c[nH]cn1)C(=O)Cc2ccc(OCc3ccccc3)cc2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)COc2ccc(cc2)CC(=O)[C@H](Cc3c[nH]cn3)N

IUPAC InChI

InChI=1S/C20H21N3O2/c21-19(11-17-12-22-14-23-17)20(24)10-15-6-8-18(9-7-15)25-13-16-4-2-1-3-5-16/h1-9,12,14,19H,10-11,13,21H2,(H,22,23)/t19-/m0/s1

IUPAC InChI key

JPAWSYOZOLVNBT-IBGZPJMESA-N
0VD

wwPDB Information

Atom count

46 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-10

Last modified at

2013-09-27

Status

Released

Obsoleted

Not Assigned