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- ChemComp-NJY: (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl ... -

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Basic information

EntryDatabase: PDB chemical components / ID: NJY
NameName: (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-1-(3-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate

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Chemical information

Composition
Formula: C33H43FN4O8S / Number of atoms: 90 / Formula weight: 674.78 / Formal charge: 0
Others

6oyr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NJY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6OYR
History
Create componentMay 16, 2019
Initial releaseMay 20, 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

ACDLabs 12.01C12CC3COC1OCC2C3OC(=O)NC(Cc4cccc(c4)F)C(O)CN(CC(C)C)S(=O)(=O)c5cc6c(cc5)nc(o6)NC(C)C
CACTVS 3.385CC(C)CN(C[CH](O)[CH](Cc1cccc(F)c1)NC(=O)O[CH]2[CH]3CO[CH]4OC[CH]2[CH]4C3)[S](=O)(=O)c5ccc6nc(NC(C)C)oc6c5
OpenEye OEToolkits 2.0.7CC(C)CN(CC(C(Cc1cccc(c1)F)NC(=O)OC2C3CC4C2COC4OC3)O)S(=O)(=O)c5ccc6c(c5)oc(n6)NC(C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)CN(C[C@@H](O)[C@H](Cc1cccc(F)c1)NC(=O)O[C@H]2[C@H]3CO[C@H]4OC[C@@H]2[C@H]4C3)[S](=O)(=O)c5ccc6nc(NC(C)C)oc6c5
OpenEye OEToolkits 2.0.7CC(C)CN(C[C@H]([C@H](Cc1cccc(c1)F)NC(=O)O[C@H]2[C@@H]3C[C@@H]4[C@H]2CO[C@@H]4OC3)O)S(=O)(=O)c5ccc6c(c5)oc(n6)NC(C)C

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InChI

InChI 1.03InChI=1S/C33H43FN4O8S/c1-18(2)14-38(47(41,42)23-8-9-26-29(13-23)45-32(36-26)35-19(3)4)15-28(39)27(11-20-6-5-7-22(34)10-20)37-33(40)46-30-21-12-24-25(30)17-44-31(24)43-16-21/h5-10,13,18-19,21,24-25,27-28,30-31,39H,11-12,14-17H2,1-4H3,(H,35,36)(H,37,40)/t21-,24-,25-,27+,28-,30+,31+/m1/s1

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InChIKey

InChI 1.03UIWBPCUOFHHOHB-BLFKHSGCSA-N

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PDB entries

Showing all 1 items

PDB-6oyr:
X-ray crystal structure of wild type HIV-1 protease in complex with GRL-002

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