P1C

DEACETOXYCEPHALOSPORIN-C

Created:	2003-09-17
Last modified:	2011-06-04

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2 entries where P1C is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	3
Bond Count	44
Aromatic Bond Count	0

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Chemical Component Summary
Name	DEACETOXYCEPHALOSPORIN-C
Systematic Name (OpenEye OEToolkits)	(6R,7R)-7-[[(5R)-5-amino-6-hydroxy-6-oxo-hexanoyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Formula	C₁₄ H₁₉ N₃ O₆ S
Molecular Weight	357.382
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C2N1C(=C(CSC1C2NC(=O)CCCC(C(=O)O)N)C)C(=O)O
SMILES	CACTVS	3.341	CC1=C(N2[CH](SC1)[CH](NC(=O)CCC[CH](N)C(O)=O)C2=O)C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	CC1=C(N2C(C(C2=O)NC(=O)CCCC(C(=O)O)N)SC1)C(=O)O
Canonical SMILES	CACTVS	3.341	CC1=C(N2[C@H](SC1)[C@H](NC(=O)CCC[C@@H](N)C(O)=O)C2=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCC[C@H](C(=O)O)N)SC1)C(=O)O
InChI	InChI	1.03	InChI=1S/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9,12H,2-5,15H2,1H3,(H,16,18)(H,20,21)(H,22,23)/t7-,9-,12-/m1/s1
InChIKey	InChI	1.03	NNQIJOYQWYKBOW-JWKOBGCHSA-N

Drug Info: DrugBank

DrugBank ID	DB03938
Name	Deacetoxycephalosporin C
Groups	experimental
Synonyms	DAOC De(acetyloxy)cephalosporin C Deacetoxycephalosporin C Deacetoxycephalosporin-C
Categories	Agents that reduce seizure threshold Amides beta-Lactams Heterocyclic Compounds, Fused-Ring Lactams Sulfur Compounds Thiazines
CAS number	26924-74-3

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Deacetoxycephalosporin C synthase	MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDL...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682