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- ChemComp-RZB: (3~{R})-3-azanyl-4-[5-[4-(4-chloranylphenoxy)phenyl]-1,2,3,4-tetr... -

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Basic information

EntryDatabase: PDB chemical components / ID: RZB
NameName: (3~{R})-3-azanyl-4-[5-[4-(4-chloranylphenoxy)phenyl]-1,2,3,4-tetrazol-2-yl]butanoic acid

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Chemical information

Composition
Formula: C17H16ClN5O3 / Number of atoms: 42 / Formula weight: 373.794 / Formal charge: 0
Others

7av0

Type: non-polymer / PDB classification: HETAIN / Three letter code: RZB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AV0
History
Create componentNov 4, 2020
Initial releaseFeb 17, 2021
External linksUniChem / ChemSpider / 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 3.385N[CH](Cn1nnc(n1)c2ccc(Oc3ccc(Cl)cc3)cc2)CC(O)=O
OpenEye OEToolkits 2.0.7c1cc(ccc1c2nnn(n2)CC(CC(=O)O)N)Oc3ccc(cc3)Cl

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SMILES CANONICAL

CACTVS 3.385N[C@@H](Cn1nnc(n1)c2ccc(Oc3ccc(Cl)cc3)cc2)CC(O)=O
OpenEye OEToolkits 2.0.7c1cc(ccc1c2nnn(n2)C[C@@H](CC(=O)O)N)Oc3ccc(cc3)Cl

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InChI

InChI 1.03InChI=1S/C17H16ClN5O3/c18-12-3-7-15(8-4-12)26-14-5-1-11(2-6-14)17-20-22-23(21-17)10-13(19)9-16(24)25/h1-8,13H,9-10,19H2,(H,24,25)/t13-/m1/s1

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InChIKey

InChI 1.03VSQILWJHLPJYGP-CYBMUJFWSA-N

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PDB entries

Showing all 1 items

PDB-7av0:
LTA4 hydrolase in complex with compound R(13)

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