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- ChemComp-VJS: {(1R,2R)-2-[4-(carboxymethyl)benzene-1-carbonyl]cyclopentyl}propa... -

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Basic information

EntryDatabase: PDB chemical components / ID: VJS
NameName: {(1R,2R)-2-[4-(carboxymethyl)benzene-1-carbonyl]cyclopentyl}propanedioic acid

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Chemical information

Composition
Formula: C17H18O7 / Number of atoms: 42 / Formula weight: 334.321 / Formal charge: 0
Others

7jt5

Type: non-polymer / PDB classification: HETAIN / Three letter code: VJS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7JT5
History
Create componentAug 17, 2020
Initial releaseSep 8, 2021
External linksUniChem / ChemSpider / PubChem / 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(C(C2C(C(c1ccc(cc1)CC(O)=O)=O)CCC2)C(O)=O)(O)=O
CACTVS 3.385OC(=O)Cc1ccc(cc1)C(=O)[CH]2CCC[CH]2C(C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(ccc1CC(=O)O)C(=O)C2CCCC2C(C(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)Cc1ccc(cc1)C(=O)[C@@H]2CCC[C@H]2C(C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(ccc1CC(=O)O)C(=O)[C@@H]2CCC[C@H]2C(C(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C17H18O7/c18-13(19)8-9-4-6-10(7-5-9)15(20)12-3-1-2-11(12)14(16(21)22)17(23)24/h4-7,11-12,14H,1-3,8H2,(H,18,19)(H,21,22)(H,23,24)/t11-,12-/m1/s1

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InChIKey

InChI 1.03HXTDFADOGPNOAK-VXGBXAGGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{(1R,2R)-2-[4-(carboxymethyl)benzene-1-carbonyl]cyclopentyl}propanedioic acid
OpenEye OEToolkits 2.0.72-[(1~{R},2~{R})-2-[4-(2-hydroxy-2-oxoethyl)phenyl]carbonylcyclopentyl]propanedioic acid

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PDB entries

Showing all 1 items

PDB-7jt5:
Mycobacterium tuberculosis dethiobiotin synthetase in complex with fragment analogue 9

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