NW3

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

Created:	2022-04-11
Last modified:	2024-09-27

Find Related PDB Entry
1 entries where NW3 is covalently linked to polymer or other heterogen groups

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	4
Bond Count	46
Aromatic Bond Count	6

2D diagram of NW3

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(2S,4S)-2-[(1S)-1-{[(2S)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)	(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
Molecular Weight	351.421
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	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
InChIKey	InChI	1.03	WHAIWIUXAXKSOT-MNXVOIDGSA-N

Related Resource References

Resource Name	Reference
PubChem	163321823

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.