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Summary Geometry Related PDB entries

5XO

Summary

Name:	(S)-2-Amino-3-(5-(2-(3-methylbenzyl)-2H-tetrazol-5-yl)-3-hydroxyisoxazol-4-yl)propanoic acid
Formula:	C15 H16 N6 O4
Formal charge:	0
Formula weight:	344.325 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-{5-[2-(3-methylbenzyl)-2H-tetrazol-5-yl]-3-oxo-2,3-dihydro-1,2-oxazol-4-yl}-L-alanine
OpenEye OEToolkits	2.0.4	(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

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
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
SMILES_CANONICAL	CACTVS	3.385	Cc1cccc(Cn2nnc(n2)C3=C(C[C@H](N)C(O)=O)C(=O)NO3)c1
SMILES	CACTVS	3.385	Cc1cccc(Cn2nnc(n2)C3=C(C[CH](N)C(O)=O)C(=O)NO3)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	Cc1cccc(c1)Cn2nc(nn2)C3=C(C(=O)NO3)C[C@@H](C(=O)O)N
SMILES	OpenEye OEToolkits	2.0.4	Cc1cccc(c1)Cn2nc(nn2)C3=C(C(=O)NO3)CC(C(=O)O)N

222415

PDB entries from 2024-07-10

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