|
CXV : Summary
Code
|
CXV
|
One-letter code
|
X
|
Molecule name
|
(2R,4S)-2-[(1S)-1-({[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolid
ine-4-carboxylic acid
|
Systematic names
|
|
Formula
|
C19 H20 Cl N3 O5 S
|
Formal charge
|
0
|
Molecular weight
|
437.897 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)c3c(onc3c2ccccc2Cl)C |
SMILES
|
CACTVS |
3.370 |
Cc1onc(c2ccccc2Cl)c1C(=O)N[CH](C=O)[CH]3N[CH](C(O)=O)C(C)(C)S3 |
SMILES
|
OpenEye OEToolkits |
1.7.2 |
Cc1c(c(no1)c2ccccc2Cl)C(=O)NC(C=O)C3NC(C(S3)(C)C)C(=O)O |
Canonical SMILES
|
CACTVS |
3.370 |
Cc1onc(c2ccccc2Cl)c1C(=O)N[C@@H](C=O)[C@@H]3N[C@@H](C(O)=O)C(C)(C)S3 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.2 |
Cc1c(c(no1)c2ccccc2Cl)C(=O)N[C@@H](C=O)[C@@H]3N[C@H](C(S3)(C)C)C(=O)O |
|
IUPAC InChI | InChI=1S/C19H20ClN3O5S/c1-9-13(14(23-28-9)10-6-4-5-7-11(10)20)16(25)21-12(8-24)17-22-15(18(26)27)19(2,3)29-17/h4-8,12,15,17,22H,1-3H3,(H,21,25)(H,26,27)/t12-,15-,17+/m0/s1 |
IUPAC InChI key | DMRXQBXKFQMOBD-YLQAJVPDSA-N |
|
wwPDB Information |
Atom count
|
49 (29 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAD
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2011-08-17
|
Last modified at
|
2020-06-17
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|