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- ChemComp-UW7: (6S)-1-methyl-4,5,6,7-tetrahydro-1H-benzotriazole-6-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: UW7
NameName: (6S)-1-methyl-4,5,6,7-tetrahydro-1H-benzotriazole-6-carboxylic acid

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Chemical information

Composition
Formula: C8H11N3O2 / Number of atoms: 24 / Formula weight: 181.192 / Formal charge: 0
Others

5rkd

Type: non-polymer / PDB classification: HETAIN / Three letter code: UW7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RKD
History
Create componentJun 2, 2020
Initial releaseJun 17, 2020
External linksUniChem / ChemSpider / 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

ACDLabs 12.01n2n(c1CC(C(O)=O)CCc1n2)C
CACTVS 3.385Cn1nnc2CC[CH](Cc12)C(O)=O
OpenEye OEToolkits 2.0.7Cn1c2c(nn1)CCC(C2)C(=O)O

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SMILES CANONICAL

CACTVS 3.385Cn1nnc2CC[C@@H](Cc12)C(O)=O
OpenEye OEToolkits 2.0.7Cn1c2c(nn1)CC[C@@H](C2)C(=O)O

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InChI

InChI 1.03InChI=1S/C8H11N3O2/c1-11-7-4-5(8(12)13)2-3-6(7)9-10-11/h5H,2-4H2,1H3,(H,12,13)/t5-/m0/s1

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InChIKey

InChI 1.03KSSGMJJRJZLREA-YFKPBYRVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(6S)-1-methyl-4,5,6,7-tetrahydro-1H-benzotriazole-6-carboxylic acid
OpenEye OEToolkits 2.0.7(5~{S})-3-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylic acid

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PDB entries

Showing all 1 items

PDB-5rkd:
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z2168282707

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