5XO

(S)-2-Amino-3-(5-(2-(3-methylbenzyl)-2H-tetrazol-5-yl)-3-hydroxyisoxazol-4-yl)propanoic acid

Created:	2015-12-22
Last modified:	2016-03-02

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1 entries where 5XO is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	1
Bond Count	43
Aromatic Bond Count	11

2D diagram of 5XO

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Chemical Component Summary
Name	(S)-2-Amino-3-(5-(2-(3-methylbenzyl)-2H-tetrazol-5-yl)-3-hydroxyisoxazol-4-yl)propanoic acid
Systematic Name (OpenEye OEToolkits)	(2~{S})-2-azanyl-3-[5-[2-[(3-methylphenyl)methyl]-1,2,3,4-tetrazol-5-yl]-3-oxidanylidene-1,2-oxazol-4-yl]propanoic acid
Formula	C₁₅ H₁₆ N₆ O₄
Molecular Weight	344.325
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C=1(C(NOC=1c2nnn(n2)Cc3cc(ccc3)C)=O)CC(N)C(=O)O
SMILES	CACTVS	3.385	Cc1cccc(Cn2nnc(n2)C3=C(C[CH](N)C(O)=O)C(=O)NO3)c1
SMILES	OpenEye OEToolkits	2.0.4	Cc1cccc(c1)Cn2nc(nn2)C3=C(C(=O)NO3)CC(C(=O)O)N
Canonical SMILES	CACTVS	3.385	Cc1cccc(Cn2nnc(n2)C3=C(C[C@H](N)C(O)=O)C(=O)NO3)c1
Canonical SMILES	OpenEye OEToolkits	2.0.4	Cc1cccc(c1)Cn2nc(nn2)C3=C(C(=O)NO3)C[C@@H](C(=O)O)N
InChI	InChI	1.03	InChI=1S/C15H16N6O4/c1-8-3-2-4-9(5-8)7-21-18-13(17-20-21)12-10(14(22)19-25-12)6-11(16)15(23)24/h2-5,11H,6-7,16H2,1H3,(H,19,22)(H,23,24)/t11-/m0/s1
InChIKey	InChI	1.03	VGTSUUCRWSMODJ-NSHDSACASA-N

Related Resource References

Resource Name	Reference
PubChem	118704916

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