0RM

(2R,4S)-2-{(R)-carboxy[(2,6-dimethoxybenzoyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

Created:	2012-05-02
Last modified:	2021-03-13

Find Related PDB Entry
1 entries where 0RM is found as a standalone ligand

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	49
Chiral Atom Count	3
Bond Count	50
Aromatic Bond Count	6

2D diagram of 0RM

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(2R,4S)-2-{(R)-carboxy[(2,6-dimethoxybenzoyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Synonyms	METHICILLIN, hydroxylated form
Systematic Name (OpenEye OEToolkits)	(2R,4S)-2-[(1R)-1-[(2,6-dimethoxyphenyl)carbonylamino]-2-oxidanyl-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Formula	C₁₇ H₂₂ N₂ O₇ S
Molecular Weight	398.431
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC(C(=O)O)C1SC(C(N1)C(=O)O)(C)C)c2c(OC)cccc2OC
SMILES	CACTVS	3.370	COc1cccc(OC)c1C(=O)N[CH]([CH]2N[CH](C(O)=O)C(C)(C)S2)C(O)=O
SMILES	OpenEye OEToolkits	1.7.6	CC1(C(NC(S1)C(C(=O)O)NC(=O)c2c(cccc2OC)OC)C(=O)O)C
Canonical SMILES	CACTVS	3.370	COc1cccc(OC)c1C(=O)N[C@@H]([C@@H]2N[C@@H](C(O)=O)C(C)(C)S2)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)NC(=O)c2c(cccc2OC)OC)C(=O)O)C
InChI	InChI	1.03	InChI=1S/C17H22N2O7S/c1-17(2)12(16(23)24)19-14(27-17)11(15(21)22)18-13(20)10-8(25-3)6-5-7-9(10)26-4/h5-7,11-12,14,19H,1-4H3,(H,18,20)(H,21,22)(H,23,24)/t11-,12-,14+/m0/s1
InChIKey	InChI	1.03	JTBCYLJHKDNILB-SGMGOOAPSA-N

Related Resource References

Resource Name	Reference
PubChem	54592403

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.