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- ChemComp-BBP: (5R)-3-tert-butyl-1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydro-... -

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Basic information

EntryDatabase: PDB chemical components / ID: BBP
NameName: (5R)-3-tert-butyl-1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydro-1H-pyrazol-5-ol

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Chemical information

Composition
Formula: C14H16ClN3OS / Number of atoms: 36 / Formula weight: 309.814 / Formal charge: 0
Others

3hl8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BBP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HL8
History
Create componentMay 27, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 10.04Clc1ccc2nc(sc2c1)N3N=C(C(C)(C)C)CC3O
CACTVS 3.341CC(C)(C)C1=NN([CH](O)C1)c2sc3cc(Cl)ccc3n2
OpenEye OEToolkits 1.5.0CC(C)(C)C1=NN(C(C1)O)c2nc3ccc(cc3s2)Cl

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SMILES CANONICAL

CACTVS 3.341CC(C)(C)C1=NN([C@H](O)C1)c2sc3cc(Cl)ccc3n2
OpenEye OEToolkits 1.5.0CC(C)(C)C1=NN(C(C1)O)c2nc3ccc(cc3s2)Cl

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InChI

InChI 1.03InChI=1S/C14H16ClN3OS/c1-14(2,3)11-7-12(19)18(17-11)13-16-9-5-4-8(15)6-10(9)20-13/h4-6,12,19H,7H2,1-3H3/t12-/m1/s1

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InChIKey

InChI 1.03SDNWRBUDQKRGSP-GFCCVEGCSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(5R)-3-tert-butyl-1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydro-1H-pyrazol-5-ol
OpenEye OEToolkits 1.5.05-tert-butyl-2-(6-chloro-1,3-benzothiazol-2-yl)-3,4-dihydropyrazol-3-ol

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PDB entries

Showing all 1 items

PDB-3hl8:
Crystal structure of exonuclease I in complex with inhibitor BCBP

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