|
4KR : Summary
Code
|
4KR
|
One-letter code
|
X
|
Molecule name
|
7-aminocephalosporanic acid
|
Synonyms
|
(6R,7R)-3-[(acetyloxy)methyl]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
|
Systematic names
|
|
Formula
|
C10 H12 N2 O5 S
|
Formal charge
|
0
|
Molecular weight
|
272.278 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=C(O)C=1N2C(=O)C(N)C2SCC=1COC(=O)C |
SMILES
|
CACTVS |
3.370 |
CC(=O)OCC1=C(N2[CH](SC1)[CH](N)C2=O)C(O)=O |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC(=O)OCC1=C(N2C(C(C2=O)N)SC1)C(=O)O |
Canonical SMILES
|
CACTVS |
3.370 |
CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N)C2=O)C(O)=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)N)SC1)C(=O)O |
|
IUPAC InChI | InChI=1S/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/t6-,9-/m1/s1 |
IUPAC InChI key | HSHGZXNAXBPPDL-HZGVNTEJSA-N |
|
wwPDB Information |
Atom count
|
30 (18 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2013-05-29
|
Last modified at
|
2020-06-17
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|