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- ChemComp-J8H: (3~{S})-3-[3-[[1,1-bis(oxidanylidene)-3,4-dihydro-5,1$l^{6},2-ben... -

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Basic information

EntryDatabase: PDB chemical components / ID: J8H
NameName: (3~{S})-3-[3-[[1,1-bis(oxidanylidene)-3,4-dihydro-5,1$l^{6},2-benzoxathiazepin-2-yl]methyl]-4-methyl-phenyl]-3-(7-methoxy-1-methyl-benzotriazol-5-yl)propanoic acid

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Chemical information

Composition
Formula: C27H28N4O6S / Number of atoms: 66 / Formula weight: 536.599 / Formal charge: 0
Others

6qmk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J8H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QMK
History
Create componentFeb 9, 2019
Initial releaseApr 24, 2019
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

CACTVS 3.385COc1cc(cc2nnn(C)c12)[CH](CC(O)=O)c3ccc(C)c(CN4CCOc5ccccc5[S]4(=O)=O)c3
OpenEye OEToolkits 2.0.7Cc1ccc(cc1CN2CCOc3ccccc3S2(=O)=O)C(CC(=O)O)c4cc5c(c(c4)OC)n(nn5)C

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SMILES CANONICAL

CACTVS 3.385COc1cc(cc2nnn(C)c12)[C@@H](CC(O)=O)c3ccc(C)c(CN4CCOc5ccccc5[S]4(=O)=O)c3
OpenEye OEToolkits 2.0.7Cc1ccc(cc1CN2CCOc3ccccc3S2(=O)=O)[C@H](CC(=O)O)c4cc5c(c(c4)OC)n(nn5)C

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InChI

InChI 1.03InChI=1S/C27H28N4O6S/c1-17-8-9-18(12-20(17)16-31-10-11-37-23-6-4-5-7-25(23)38(31,34)35)21(15-26(32)33)19-13-22-27(24(14-19)36-3)30(2)29-28-22/h4-9,12-14,21H,10-11,15-16H2,1-3H3,(H,32,33)/t21-/m0/s1

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InChIKey

InChI 1.03RTGHTXKISWZXKJ-NRFANRHFSA-N

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PDB entries

Showing all 1 items

PDB-6qmk:
Small molecule inhibitor of the KEAP1-NRF2 protein-protein interaction

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