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- ChemComp-PVM: 2-fluoro-4-{[(1R)-6-(2-{4-[1-(4-methoxyphenyl)-5-methyl-6-oxo-1,6... -

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Basic information

EntryDatabase: PDB chemical components / ID: PVM
NameName: 2-fluoro-4-{[(1R)-6-(2-{4-[1-(4-methoxyphenyl)-5-methyl-6-oxo-1,6-dihydropyridazin-3-yl]-1H-1,2,3-triazol-1-yl}ethoxy)-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4- ...Name: 2-fluoro-4-{[(1R)-6-(2-{4-[1-(4-methoxyphenyl)-5-methyl-6-oxo-1,6-dihydropyridazin-3-yl]-1H-1,2,3-triazol-1-yl}ethoxy)-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: C38H35FN8O7S / Number of atoms: 90 / Formula weight: 766.797 / Formal charge: 0
Others

6u36

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PVM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6U36
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 12.01N7C(C)(CC(Nc1nccs1)=O)c6cc(Oc2cc(c(cc2)C(=O)O)F)c(OCCn5cc(C3=NN(C(C(=C3)C)=O)c4ccc(cc4)OC)nn5)cc6CC7
CACTVS 3.385COc1ccc(cc1)N2N=C(C=C(C)C2=O)c3cn(CCOc4cc5CCN[C](C)(CC(=O)Nc6sccn6)c5cc4Oc7ccc(C(O)=O)c(F)c7)nn3
OpenEye OEToolkits 2.0.7CC1=CC(=NN(C1=O)c2ccc(cc2)OC)c3cn(nn3)CCOc4cc5c(cc4Oc6ccc(c(c6)F)C(=O)O)C(NCC5)(C)CC(=O)Nc7nccs7

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)N2N=C(C=C(C)C2=O)c3cn(CCOc4cc5CCN[C@](C)(CC(=O)Nc6sccn6)c5cc4Oc7ccc(C(O)=O)c(F)c7)nn3
OpenEye OEToolkits 2.0.7CC1=CC(=NN(C1=O)c2ccc(cc2)OC)c3cn(nn3)CCOc4cc5c(cc4Oc6ccc(c(c6)F)C(=O)O)[C@@](NCC5)(C)CC(=O)Nc7nccs7

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InChI

InChI 1.03InChI=1S/C38H35FN8O7S/c1-22-16-30(44-47(35(22)49)24-4-6-25(52-3)7-5-24)31-21-46(45-43-31)13-14-53-32-17-23-10-11-41-38(2,20-34(48)42-37-40-12-15-55-37)28(23)19-33(32)54-26-8-9-27(36(50)51)29(39)18-26/h4-9,12,15-19,21,41H,10-11,13-14,20H2,1-3H3,(H,50,51)(H,40,42,48)/t38-/m1/s1

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InChIKey

InChI 1.03CKGQJOFAVYEVFG-KXQOOQHDSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-fluoro-4-{[(1R)-6-(2-{4-[1-(4-methoxyphenyl)-5-methyl-6-oxo-1,6-dihydropyridazin-3-yl]-1H-1,2,3-triazol-1-yl}ethoxy)-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 2.0.72-fluoranyl-4-[[(1~{R})-6-[2-[4-[1-(4-methoxyphenyl)-5-methyl-6-oxidanylidene-pyridazin-3-yl]-1,2,3-triazol-1-yl]ethoxy]-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-6u36:
PCSK9 in complex with a Fab and compound 14

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