Chemical Components in the PDB

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1WQ : Summary

Code

1WQ

One-letter code

X

Molecule name

(2S)-6-{[4-(4-chlorophenyl)-3,6-dihydropyridin-1(2H)-yl]methyl}-2-methyl-2H-1,4-benzoxazin-3(4H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-6-{[4-(4-chlorophenyl)-3,6-dihydropyridin-1(2H)-yl]methyl}-2-methyl-2H-1,4-benzoxazin-3(4H)-one
OpenEye OEToolkits 1.7.6 (2S)-6-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one

Formula

C21 H21 Cl N2 O2

Formal charge

0

Molecular weight

368.857 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccc(cc1)C2=CCN(CC2)Cc4ccc3OC(C(=O)Nc3c4)C
SMILES CACTVS 3.385 C[CH]1Oc2ccc(CN3CCC(=CC3)c4ccc(Cl)cc4)cc2NC1=O
SMILES OpenEye OEToolkits 1.7.6 CC1C(=O)Nc2cc(ccc2O1)CN3CCC(=CC3)c4ccc(cc4)Cl
Canonical SMILES CACTVS 3.385 C[C@@H]1Oc2ccc(CN3CCC(=CC3)c4ccc(Cl)cc4)cc2NC1=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H]1C(=O)Nc2cc(ccc2O1)CN3CCC(=CC3)c4ccc(cc4)Cl

IUPAC InChI

InChI=1S/C21H21ClN2O2/c1-14-21(25)23-19-12-15(2-7-20(19)26-14)13-24-10-8-17(9-11-24)16-3-5-18(22)6-4-16/h2-8,12,14H,9-11,13H2,1H3,(H,23,25)/t14-/m0/s1

IUPAC InChI key

UXKGKMDPTXLNNA-AWEZNQCLSA-N
1WQ

wwPDB Information

Atom count

47 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-07-12

Last modified at

2013-08-02

Status

Released

Obsoleted

Not Assigned