Chemical Components in the PDB

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NW3 : Summary

Code

NW3

One-letter code

X

Molecule name

(2S,4S)-2-[(1S)-1-{[(2S)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S,4S)-2-[(1S)-1-{[(2S)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
OpenEye OEToolkits 2.0.7 (2~{S},4~{S})-2-[(1~{S})-1-[[(2~{S})-2-azanyl-2-phenyl-ethanoyl]amino]-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

Formula

C16 H21 N3 O4 S

Formal charge

0

Molecular weight

351.421 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(C=O)C1NC(C(=O)O)C(C)(C)S1)C(N)c1ccccc1
SMILES CACTVS 3.385 CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)[CH](N)c2ccccc2)C=O
SMILES OpenEye OEToolkits 2.0.7 CC1(C(NC(S1)C(C=O)NC(=O)C(c2ccccc2)N)C(=O)O)C
Canonical SMILES CACTVS 3.385 CC1(C)S[C@H](N[C@H]1C(O)=O)[C@@H](NC(=O)[C@@H](N)c2ccccc2)C=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1([C@@H](N[C@@H](S1)[C@H](C=O)NC(=O)[C@H](c2ccccc2)N)C(=O)O)C

IUPAC InChI

InChI=1S/C16H21N3O4S/c1-16(2)12(15(22)23)19-14(24-16)10(8-20)18-13(21)11(17)9-6-4-3-5-7-9/h3-8,10-12,14,19H,17H2,1-2H3,(H,18,21)(H,22,23)/t10-,11-,12-,14-/m0/s1

IUPAC InChI key

WHAIWIUXAXKSOT-MNXVOIDGSA-N
NW3

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

2022-04-11

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned