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- ChemComp-K5K: 2-[4-[(1~{S})-1-[[4,5-bis(chloranyl)-1,6-dimethyl-indol-2-yl]carb... -

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Basic information

EntryDatabase: PDB chemical components / ID: K5K
NameName: 2-[4-[(1~{S})-1-[[4,5-bis(chloranyl)-1,6-dimethyl-indol-2-yl]carbonylamino]-2-oxidanyl-ethyl]phenyl]sulfonylethanoic acid

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Chemical information

Composition
Formula: C21H20Cl2N2O6S / Number of atoms: 52 / Formula weight: 499.364 / Formal charge: 0
Others

6rj6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K5K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RJ6
History
Create componentApr 26, 2019
Initial releaseAug 7, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

CACTVS 3.385Cn1c(cc2c(Cl)c(Cl)c(C)cc12)C(=O)N[CH](CO)c3ccc(cc3)[S](=O)(=O)CC(O)=O
OpenEye OEToolkits 2.0.7Cc1cc2c(cc(n2C)C(=O)NC(CO)c3ccc(cc3)S(=O)(=O)CC(=O)O)c(c1Cl)Cl

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SMILES CANONICAL

CACTVS 3.385Cn1c(cc2c(Cl)c(Cl)c(C)cc12)C(=O)N[C@H](CO)c3ccc(cc3)[S](=O)(=O)CC(O)=O
OpenEye OEToolkits 2.0.7Cc1cc2c(cc(n2C)C(=O)N[C@H](CO)c3ccc(cc3)S(=O)(=O)CC(=O)O)c(c1Cl)Cl

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InChI

InChI 1.03InChI=1S/C21H20Cl2N2O6S/c1-11-7-16-14(20(23)19(11)22)8-17(25(16)2)21(29)24-15(9-26)12-3-5-13(6-4-12)32(30,31)10-18(27)28/h3-8,15,26H,9-10H2,1-2H3,(H,24,29)(H,27,28)/t15-/m1/s1

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InChIKey

InChI 1.03CJEJFFCPVBZSIE-OAHLLOKOSA-N

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PDB entries

Showing all 1 items

PDB-6rj6:
Crystal structure of PHGDH in complex with BI-4924

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