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- ChemComp-PV7: 4-{[(1R)-6-methoxy-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]e... -

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Basic information

EntryDatabase: PDB chemical components / ID: PV7
NameName: 4-{[(1R)-6-methoxy-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid

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Chemical information

Composition
Formula: C23H23N3O5S / Number of atoms: 55 / Formula weight: 453.511 / Formal charge: 0
Others

6u2n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PV7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6U2N
History
Create componentAug 26, 2019
Initial releaseNov 6, 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

ACDLabs 12.01c1c3c(cc(OC)c1Oc2ccc(C(O)=O)cc2)CCNC3(C)CC(Nc4nccs4)=O
CACTVS 3.385COc1cc2CCN[C](C)(CC(=O)Nc3sccn3)c2cc1Oc4ccc(cc4)C(O)=O
OpenEye OEToolkits 2.0.7CC1(c2cc(c(cc2CCN1)OC)Oc3ccc(cc3)C(=O)O)CC(=O)Nc4nccs4

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SMILES CANONICAL

CACTVS 3.385COc1cc2CCN[C@](C)(CC(=O)Nc3sccn3)c2cc1Oc4ccc(cc4)C(O)=O
OpenEye OEToolkits 2.0.7C[C@]1(c2cc(c(cc2CCN1)OC)Oc3ccc(cc3)C(=O)O)CC(=O)Nc4nccs4

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InChI

InChI 1.03InChI=1S/C23H23N3O5S/c1-23(13-20(27)26-22-24-9-10-32-22)17-12-19(18(30-2)11-15(17)7-8-25-23)31-16-5-3-14(4-6-16)21(28)29/h3-6,9-12,25H,7-8,13H2,1-2H3,(H,28,29)(H,24,26,27)/t23-/m1/s1

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InChIKey

InChI 1.03CPPVZZXHKAJGRZ-HSZRJFAPSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[(1R)-6-methoxy-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid
OpenEye OEToolkits 2.0.74-[[(1~{R})-6-methoxy-1-methyl-1-[2-oxidanylidene-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2~{H}-isoquinolin-7-yl]oxy]benzoic acid

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PDB entries

Showing all 1 items

PDB-6u2n:
PCSK9 in complex with compound 4

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