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- ChemComp-A69: N-{(2S,3R)-4-[(1,3-benzothiazol-6-ylsulfonyl)(3-phenylpropyl)amin... -

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Basic information

EntryDatabase: PDB chemical components / ID: A69
NameName: N-{(2S,3R)-4-[(1,3-benzothiazol-6-ylsulfonyl)(3-phenylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-3-hydroxybenzamide

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BIRD information

TypePeptide-like / Inhibitor
Details
  • SYNTHETIC HIV-1 PROTEASE INHIBITOR
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C33H33N3O5S2 / Number of atoms: 76 / Formula weight: 615.762 / Formal charge: 0
Others

3HB

FF0

B6S

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A69 / Ideal coordinates details: Corina / Subcomponent: 3HB, FF0, B6S
History
Create componentJun 6, 2011
External linksUniChem / ChemSpider / BindingDB / PubChem / ZINC / 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 12.01O=C(c1cccc(O)c1)NC(Cc2ccccc2)C(O)CN(CCCc3ccccc3)S(=O)(=O)c4ccc5ncsc5c4
CACTVS 3.370O[CH](CN(CCCc1ccccc1)[S](=O)(=O)c2ccc3ncsc3c2)[CH](Cc4ccccc4)NC(=O)c5cccc(O)c5
OpenEye OEToolkits 1.7.2c1ccc(cc1)CCCN(CC(C(Cc2ccccc2)NC(=O)c3cccc(c3)O)O)S(=O)(=O)c4ccc5c(c4)scn5

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SMILES CANONICAL

CACTVS 3.370O[C@H](CN(CCCc1ccccc1)[S](=O)(=O)c2ccc3ncsc3c2)[C@H](Cc4ccccc4)NC(=O)c5cccc(O)c5
OpenEye OEToolkits 1.7.2c1ccc(cc1)CCC[N@@](C[C@H]([C@H](Cc2ccccc2)NC(=O)c3cccc(c3)O)O)S(=O)(=O)c4ccc5c(c4)scn5

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InChI

InChI 1.03InChI=1S/C33H33N3O5S2/c37-27-15-7-14-26(20-27)33(39)35-30(19-25-11-5-2-6-12-25)31(38)22-36(18-8-13-24-9-3-1-4-10-24)43(40,41)28-16-17-29-32(21-28)42-23-34-29/h1-7,9-12,14-17,20-21,23,30-31,37-38H,8,13,18-19,22H2,(H,35,39)/t30-,31+/m0/s1

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InChIKey

InChI 1.03OLPAULVXKPQQPH-IOWSJCHKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{(2S,3R)-4-[(1,3-benzothiazol-6-ylsulfonyl)(3-phenylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-3-hydroxybenzamide
OpenEye OEToolkits 1.7.2N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(3-phenylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]-3-oxidanyl-benzamide

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PDB entries

Showing all 1 items

PDB-3sa5:
Crystal structure of wild-type HIV-1 protease in complex with AF69

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