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- ChemComp-5XP: (2~{S})-3-[5-[2-[[3-(aminomethyl)phenyl]methyl]-1,2,3,4-tetrazol-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5XP
NameName: (2~{S})-3-[5-[2-[[3-(aminomethyl)phenyl]methyl]-1,2,3,4-tetrazol-5-yl]-3-oxidanyl-1,2-oxazol-4-yl]-2-azanyl-propanoic acid

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Chemical information

Composition
Formula: C15H17N7O4 / Number of atoms: 43 / Formula weight: 359.34 / Formal charge: 0
Others

5fhm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5XP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FHM
History
Create componentDec 22, 2015
Initial releaseMar 2, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385NCc1cccc(Cn2nnc(n2)c3onc(O)c3C[CH](N)C(O)=O)c1
OpenEye OEToolkits 2.0.4c1cc(cc(c1)Cn2nc(nn2)c3c(c(no3)O)CC(C(=O)O)N)CN

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SMILES CANONICAL

CACTVS 3.385NCc1cccc(Cn2nnc(n2)c3onc(O)c3C[C@H](N)C(O)=O)c1
OpenEye OEToolkits 2.0.4c1cc(cc(c1)Cn2nc(nn2)c3c(c(no3)O)C[C@@H](C(=O)O)N)CN

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InChI

InChI 1.03InChI=1S/C15H17N7O4/c16-6-8-2-1-3-9(4-8)7-22-19-13(18-21-22)12-10(14(23)20-26-12)5-11(17)15(24)25/h1-4,11H,5-7,16-17H2,(H,20,23)(H,24,25)/t11-/m0/s1

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InChIKey

InChI 1.03RVAKWTBISFVYTO-NSHDSACASA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4(2~{S})-3-[5-[2-[[3-(aminomethyl)phenyl]methyl]-1,2,3,4-tetrazol-5-yl]-3-oxidanyl-1,2-oxazol-4-yl]-2-azanyl-propanoic acid

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PDB entries

Showing all 1 items

PDB-5fhm:
Crystal structure of the GluA2 ligand-binding domain (S1S2J) in complex with (S)-2-Amino-3-(5-(2-(3-(aminomethyl)benzyl)-2H-tetrazol-5-yl)-3-hydroxyisoxazol-4-yl)propanoic acid at resolution 1.55 A resolution

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