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- ChemComp-8AO: (4~{S})-6-azanyl-3-methyl-4-[3-[4-(phenylmethyl)sulfonylphenyl]-5... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8AO
NameName: (4~{S})-6-azanyl-3-methyl-4-[3-[4-(phenylmethyl)sulfonylphenyl]-5-(trifluoromethyl)phenyl]-4-propan-2-yl-2~{H}-pyrano[2
Synonyms: (S)-6-amino-4-(4'-(benzylsulfonyl)-5-(trifluoromethyl)-[1,1'-biphenyl]-3-yl)-4-isopropyl-3-methyl-2,4-dihydropyrano[2,3

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Chemical information

Composition
Formula: C31H27F3N4O3S / Number of atoms: 69 / Formula weight: 592.631 / Formal charge: 0
Others

5xmr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8AO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5XMR
History
Create componentMay 25, 2017
Initial releaseNov 29, 2017
Modify synonymsJun 5, 2020
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 3.385CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)c3ccc(cc3)[S](=O)(=O)Cc4ccccc4)C(=C(N)Oc5n[nH]c(C)c15)C#N
OpenEye OEToolkits 2.0.6Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)C(F)(F)F)c4ccc(cc4)S(=O)(=O)Cc5ccccc5)C(C)C)C#N)N

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)c3ccc(cc3)[S](=O)(=O)Cc4ccccc4)C(=C(N)Oc5n[nH]c(C)c15)C#N
OpenEye OEToolkits 2.0.6Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)C(F)(F)F)c4ccc(cc4)S(=O)(=O)Cc5ccccc5)C(C)C)C#N)N

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InChI

InChI 1.03InChI=1S/C31H27F3N4O3S/c1-18(2)30(26(16-35)28(36)41-29-27(30)19(3)37-38-29)23-13-22(14-24(15-23)31(32,33)34)21-9-11-25(12-10-21)42(39,40)17-20-7-5-4-6-8-20/h4-15,18H,17,36H2,1-3H3,(H,37,38)/t30-/m0/s1

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InChIKey

InChI 1.03PGTUNNBRJSLXTJ-PMERELPUSA-N

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PDB entries

Showing all 1 items

PDB-5xmr:
Plasmodium vivax SHMT(C346A) bound with PLP-glycine and GS395

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