CEN

7BETA-(4CARBOXYBUTANAMIDO) CEPHALOSPORANIC ACID

Created:	2001-01-19
Last modified:	2021-03-01

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1 entries where CEN is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	2
Bond Count	45
Aromatic Bond Count	0

2D diagram of CEN

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Chemical Component Summary
Name	7BETA-(4CARBOXYBUTANAMIDO) CEPHALOSPORANIC ACID
Synonyms	GLUTARYL 7-AMINO CEPHALOSPORANIC ACID
Systematic Name (OpenEye OEToolkits)	(6R,7R)-3-(acetyloxymethyl)-7-[(5-hydroxy-5-oxo-pentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Formula	C₁₅ H₁₈ N₂ O₈ S
Molecular Weight	386.377
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C2N1C(=C(CSC1C2NC(=O)CCCC(=O)O)COC(=O)C)C(=O)O
SMILES	CACTVS	3.341	CC(=O)OCC1=C(N2[CH](SC1)[CH](NC(=O)CCCC(O)=O)C2=O)C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CCCC(=O)O)SC1)C(=O)O
Canonical SMILES	CACTVS	3.341	CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CCCC(O)=O)C2=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCCC(=O)O)SC1)C(=O)O
InChI	InChI	1.03	InChI=1S/C15H18N2O8S/c1-7(18)25-5-8-6-26-14-11(13(22)17(14)12(8)15(23)24)16-9(19)3-2-4-10(20)21/h11,14H,2-6H2,1H3,(H,16,19)(H,20,21)(H,23,24)/t11-,14-/m1/s1
InChIKey	InChI	1.03	IXUSDMGLUJZNFO-BXUZGUMPSA-N

Related Resource References

Resource Name	Reference
PubChem	446570
ChEBI	CHEBI:41425

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