YPP

Hydrolyzed piperacillin

Created:	2011-01-06
Last modified:	2024-09-27

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2 entries where YPP is found as a standalone ligand1 entries where YPP is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	66
Chiral Atom Count	4
Bond Count	68
Aromatic Bond Count	6

2D diagram of YPP

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Chemical Component Summary
Name	Hydrolyzed piperacillin
Synonyms	(2R,4S)-2-[(R)-carboxy{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)	(2R,4S)-2-[(1R)-1-[[(2R)-2-[(4-ethyl-2,3-dioxo-piperazin-1-yl)carbonylamino]-2-phenyl-ethanoyl]amino]-2-hydroxy-2-oxo-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Formula	C₂₃ H₂₉ N₅ O₈ S
Molecular Weight	535.57
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC(C(=O)O)C1SC(C(N1)C(=O)O)(C)C)C(c2ccccc2)NC(=O)N3C(=O)C(=O)N(CC)CC3
SMILES	CACTVS	3.370	CCN1CCN(C(=O)N[CH](C(=O)N[CH]([CH]2N[CH](C(O)=O)C(C)(C)S2)C(O)=O)c3ccccc3)C(=O)C1=O
SMILES	OpenEye OEToolkits	1.7.0	CCN1CCN(C(=O)C1=O)C(=O)NC(c2ccccc2)C(=O)NC(C3NC(C(S3)(C)C)C(=O)O)C(=O)O
Canonical SMILES	CACTVS	3.370	CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]([C@@H]2N[C@@H](C(O)=O)C(C)(C)S2)C(O)=O)c3ccccc3)C(=O)C1=O
Canonical SMILES	OpenEye OEToolkits	1.7.0	CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c2ccccc2)C(=O)N[C@@H]([C@@H]3N[C@H](C(S3)(C)C)C(=O)O)C(=O)O
InChI	InChI	1.03	InChI=1S/C23H29N5O8S/c1-4-27-10-11-28(19(31)18(27)30)22(36)25-13(12-8-6-5-7-9-12)16(29)24-14(20(32)33)17-26-15(21(34)35)23(2,3)37-17/h5-9,13-15,17,26H,4,10-11H2,1-3H3,(H,24,29)(H,25,36)(H,32,33)(H,34,35)/t13-,14+,15+,17-/m1/s1
InChIKey	InChI	1.03	OKSUEATVFIVTFV-WBTNSWJXSA-N

Related Resource References

Resource Name	Reference
PubChem	54669584

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.