AXA

(5S)-5-(2-amino-2-oxoethyl)-4-oxo-N-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidine-2-carboxamide

Created:	2008-07-06
Last modified:	2011-06-04

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1 entries where AXA is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	1
Bond Count	58
Aromatic Bond Count	11

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Chemical Component Summary
Name	(5S)-5-(2-amino-2-oxoethyl)-4-oxo-N-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidine-2-carboxamide
Systematic Name (OpenEye OEToolkits)	(5S)-5-(2-amino-2-oxo-ethyl)-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxamide
Formula	C₂₂ H₂₁ N₅ O₅ S
Molecular Weight	467.498
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1Nc2c(OC1)ccc(c2)CNC(=O)C3=Nc4sc5c(c4C(=O)N3)C(CC(=O)N)CCC5
SMILES	CACTVS	3.341	NC(=O)C[CH]1CCCc2sc3N=C(NC(=O)c3c12)C(=O)NCc4ccc5OCC(=O)Nc5c4
SMILES	OpenEye OEToolkits	1.5.0	c1cc2c(cc1CNC(=O)C3=Nc4c(c5c(s4)CCCC5CC(=O)N)C(=O)N3)NC(=O)CO2
Canonical SMILES	CACTVS	3.341	NC(=O)C[C@@H]1CCCc2sc3N=C(NC(=O)c3c12)C(=O)NCc4ccc5OCC(=O)Nc5c4
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc2c(cc1CNC(=O)C3=Nc4c(c5c(s4)CCC[C@H]5CC(=O)N)C(=O)N3)NC(=O)CO2
InChI	InChI	1.03	InChI=1S/C22H21N5O5S/c23-15(28)7-11-2-1-3-14-17(11)18-20(30)26-19(27-22(18)33-14)21(31)24-8-10-4-5-13-12(6-10)25-16(29)9-32-13/h4-6,11H,1-3,7-9H2,(H2,23,28)(H,24,31)(H,25,29)(H,26,27,30)/t11-/m0/s1
InChIKey	InChI	1.03	ITADELAVAWJACR-NSHDSACASA-N

Drug Info: DrugBank

DrugBank ID	DB07397
Name	(5S)-5-(2-amino-2-oxoethyl)-4-oxo-N-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidine-2-carboxamide
Groups	experimental
Synonyms	(5S)-5-(2-amino-2-oxoethyl)-4-oxo-N-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidine-2-carboxamide

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Neutrophil collagenase	MFSLKTLPFLLLLHVQISKAFPVSSKEKNTKTVQDYLEKFYQLPSNQYQS...	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