Chemical Components in the PDB

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W22 : Summary

Code

W22

One-letter code

X

Molecule name

[(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 [(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid
OpenEye OEToolkits 1.6.1 2-[(2S)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]ethanoic acid

Formula

C12 H14 N2 O3

Formal charge

0

Molecular weight

234.251 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2N(Cc1c(cccc1)NC2CC(=O)O)C
SMILES CACTVS 3.352 CN1Cc2ccccc2N[CH](CC(O)=O)C1=O
SMILES OpenEye OEToolkits 1.6.1 CN1Cc2ccccc2NC(C1=O)CC(=O)O
Canonical SMILES CACTVS 3.352 CN1Cc2ccccc2N[C@@H](CC(O)=O)C1=O
Canonical SMILES OpenEye OEToolkits 1.6.1 CN1Cc2ccccc2N[C@H](C1=O)CC(=O)O

IUPAC InChI

InChI=1S/C12H14N2O3/c1-14-7-8-4-2-3-5-9(8)13-10(12(14)17)6-11(15)16/h2-5,10,13H,6-7H2,1H3,(H,15,16)/t10-/m0/s1

IUPAC InChI key

CLWDLBDPVUWYEW-JTQLQIEISA-N
W22

wwPDB Information

Atom count

31 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-06-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned