4KR

7-aminocephalosporanic acid

Created:	2013-05-29
Last modified:	2020-06-05

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1 entries where 4KR is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	30
Chiral Atom Count	2
Bond Count	31
Aromatic Bond Count	0

2D diagram of 4KR

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Chemical Component Summary
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 Name (OpenEye OEToolkits)	(6R,7R)-3-(acetyloxymethyl)-7-azanyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Formula	C₁₀ H₁₂ N₂ O₅ S
Molecular Weight	272.278
Type	NON-POLYMER

Chemical Descriptors
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
InChI	InChI	1.03	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
InChIKey	InChI	1.03	HSHGZXNAXBPPDL-HZGVNTEJSA-N

Related Resource References

Resource Name	Reference
PubChem	7058093, 441328
ChEMBL	CHEMBL1615585
ChEBI	CHEBI:58501, CHEBI:2255

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.