3YA

N-{4-[4-(2-amino-4-oxo-1,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]benzoyl}-L-glutamic acid

Created:	2014-12-10
Last modified:	2016-04-20

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1 entries where 3YA is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	1
Bond Count	59
Aromatic Bond Count	11

2D diagram of 3YA

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Chemical Component Summary
Name	N-{4-[4-(2-amino-4-oxo-1,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]benzoyl}-L-glutamic acid
Systematic Name (OpenEye OEToolkits)	(2S)-2-[[4-[4-(2-azanyl-4-oxidanylidene-1H-thieno[2,3-d]pyrimidin-6-yl)butyl]phenyl]carbonylamino]pentanedioic acid
Formula	C₂₂ H₂₄ N₄ O₆ S
Molecular Weight	472.514
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(ccc1C(NC(CCC(O)=O)C(O)=O)=O)CCCCc2sc3NC(=NC(=O)c3c2)N
SMILES	CACTVS	3.385	NC1=NC(=O)c2cc(CCCCc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)sc2N1
SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1CCCCc2cc3c(s2)NC(=NC3=O)N)C(=O)NC(CCC(=O)O)C(=O)O
Canonical SMILES	CACTVS	3.385	NC1=NC(=O)c2cc(CCCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)sc2N1
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1CCCCc2cc3c(s2)NC(=NC3=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI	InChI	1.03	InChI=1S/C22H24N4O6S/c23-22-25-19(30)15-11-14(33-20(15)26-22)4-2-1-3-12-5-7-13(8-6-12)18(29)24-16(21(31)32)9-10-17(27)28/h5-8,11,16H,1-4,9-10H2,(H,24,29)(H,27,28)(H,31,32)(H3,23,25,26,30)/t16-/m0/s1
InChIKey	InChI	1.03	KVBZUTNKUVNMNN-INIZCTEOSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL491104
PubChem	24771725
ChEMBL	CHEMBL491104

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.