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- ChemComp-G5O: 2-[[2-chloranyl-5-(phenylsulfonyl)phenyl]carbonylamino]benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: G5O
NameName: 2-[[2-chloranyl-5-(phenylsulfonyl)phenyl]carbonylamino]benzoic acid

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Chemical information

Composition
Formula: C20H14ClNO5S / Number of atoms: 42 / Formula weight: 415.847 / Formal charge: 0
Others

7ckr

Type: non-polymer / PDB classification: HETAIN / Three letter code: G5O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7CKR
History
Create componentJul 28, 2020
Initial releaseDec 23, 2020
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 3.385OC(=O)c1ccccc1NC(=O)c2cc(ccc2Cl)[S](=O)(=O)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)S(=O)(=O)c2ccc(c(c2)C(=O)Nc3ccccc3C(=O)O)Cl

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccccc1NC(=O)c2cc(ccc2Cl)[S](=O)(=O)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)S(=O)(=O)c2ccc(c(c2)C(=O)Nc3ccccc3C(=O)O)Cl

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InChI

InChI 1.03InChI=1S/C20H14ClNO5S/c21-17-11-10-14(28(26,27)13-6-2-1-3-7-13)12-16(17)19(23)22-18-9-5-4-8-15(18)20(24)25/h1-12H,(H,22,23)(H,24,25)

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InChIKey

InChI 1.03CLAUJSRBKSRTGQ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7ckr:
Cryo-EM structure of the human MCT1/Basigin-2 complex in the presence of anti-cancer drug candidate BAY-8002 in the outward-open conformation.

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