9WT

Cefepime

Created:	2017-07-20
Last modified:	2018-05-30

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1 entries where 9WT is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	57
Chiral Atom Count	2
Bond Count	60
Aromatic Bond Count	5

2D diagram of 9WT

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Chemical Component Summary
Name	Cefepime
Systematic Name (OpenEye OEToolkits)	(6~{R},7~{R})-7-[[(2~{Z})-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Formula	C₁₉ H₂₅ N₆ O₅ S₂
Molecular Weight	481.569
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CON=C(C(=O)N[CH]1[CH]2SCC(=C(N2C1=O)C(O)=O)C[N+]3(C)CCCC3)c4csc(N)n4
SMILES	OpenEye OEToolkits	2.0.6	C[N+]1(CCCC1)CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)c4csc(n4)N)SC2)C(=O)O
Canonical SMILES	CACTVS	3.385	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)C[N+]3(C)CCCC3)c4csc(N)n4
Canonical SMILES	OpenEye OEToolkits	2.0.6	C[N+]1(CCCC1)CC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/c4csc(n4)N)SC2)C(=O)O
InChI	InChI	1.03	InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/p+1/b23-12-/t13-,17-/m1/s1
InChIKey	InChI	1.03	HVFLCNVBZFFHBT-ZKDACBOMSA-O

Related Resource References

Resource Name	Reference
PubChem	5491295
ChEBI	CHEBI:59349

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