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- ChemComp-XES: {(1R,2R)-2-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]cyclopentyl}pr... -

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Basic information

EntryDatabase: PDB chemical components / ID: XES
NameName: {(1R,2R)-2-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]cyclopentyl}propanedioic acid

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Chemical information

Composition
Formula: C16H16N4O5 / Number of atoms: 41 / Formula weight: 344.322 / Formal charge: 0
Others

7l1j

Type: non-polymer / PDB classification: HETAIN / Three letter code: XES / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7L1J
History
Create componentDec 15, 2020
Initial releaseOct 27, 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

ACDLabs 12.01C(C1CCCC1C(C(O)=O)C(O)=O)(c2ccc(cc2)c3nnnn3)=O
CACTVS 3.385OC(=O)C([CH]1CCC[CH]1C(=O)c2ccc(cc2)c3[nH]nnn3)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(ccc1c2[nH]nnn2)C(=O)C3CCCC3C(C(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)C([C@@H]1CCC[C@H]1C(=O)c2ccc(cc2)c3[nH]nnn3)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(ccc1c2[nH]nnn2)C(=O)[C@@H]3CCC[C@H]3C(C(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C16H16N4O5/c21-13(8-4-6-9(7-5-8)14-17-19-20-18-14)11-3-1-2-10(11)12(15(22)23)16(24)25/h4-7,10-12H,1-3H2,(H,22,23)(H,24,25)(H,17,18,19,20)/t10-,11-/m1/s1

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InChIKey

InChI 1.03DFKZAFCIROLDRJ-GHMZBOCLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{(1R,2R)-2-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]cyclopentyl}propanedioic acid
OpenEye OEToolkits 2.0.72-[(1~{R},2~{R})-2-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]carbonylcyclopentyl]propanedioic acid

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PDB entries

Showing all 1 items

PDB-7l1j:
Mycobacterium tuberculosis dethiobiotin synthetase in complex with Tetrazole 1

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