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- ChemComp-D76: (2R)-4-[(6-CHLORO-2-NAPHTHYL)SULFONYL]-1-[(5-METHYL-4,5,6,7-TETRA... -

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Basic information

EntryDatabase: PDB chemical components / ID: D76
NameName: (2R)-4-[(6-chloro-2-naphthyl)sulfonyl]-1-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-C]pyridin-2-yl)carbonyl]piperaz
Synonyms: 1-[6-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO(5,4-C)PYRIDIN-2-YL]

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Chemical information

Composition
Formula: C23H24ClN5O4S2 / Number of atoms: 59 / Formula weight: 534.051 / Formal charge: 0
Others

1v3x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D76 / Model coordinates PDB-ID: 1V3X
History
Create componentNov 10, 2003
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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 10.04Clc2ccc1cc(ccc1c2)S(=O)(=O)N5CC(C(=O)N)N(C(=O)c3nc4c(s3)CN(CC4)C)CC5
CACTVS 3.341CN1CCc2nc(sc2C1)C(=O)N3CCN(C[CH]3C(N)=O)[S](=O)(=O)c4ccc5cc(Cl)ccc5c4
OpenEye OEToolkits 1.5.0CN1CCc2c(sc(n2)C(=O)N3CCN(CC3C(=O)N)S(=O)(=O)c4ccc5cc(ccc5c4)Cl)C1

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SMILES CANONICAL

CACTVS 3.341CN1CCc2nc(sc2C1)C(=O)N3CCN(C[C@@H]3C(N)=O)[S](=O)(=O)c4ccc5cc(Cl)ccc5c4
OpenEye OEToolkits 1.5.0C[N@@]1CCc2c(sc(n2)C(=O)N3CC[N@](C[C@@H]3C(=O)N)S(=O)(=O)c4ccc5cc(ccc5c4)Cl)C1

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InChI

InChI 1.03InChI=1S/C23H24ClN5O4S2/c1-27-7-6-18-20(13-27)34-22(26-18)23(31)29-9-8-28(12-19(29)21(25)30)35(32,33)17-5-3-14-10-16(24)4-2-15(14)11-17/h2-5,10-11,19H,6-9,12-13H2,1H3,(H2,25,30)/t19-/m1/s1

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InChIKey

InChI 1.03OVHHNKPYYVQCLN-LJQANCHMSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R)-4-[(6-chloronaphthalen-2-yl)sulfonyl]-1-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbonyl]piperazine-2-carboxamide
OpenEye OEToolkits 1.5.0(2R,4R)-4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[(5R)-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbonyl]piperazine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-1v3x:
Factor Xa in complex with the inhibitor 1-[6-methyl-4,5,6,7-tetrahydrothiazolo(5,4-c)pyridin-2-yl] carbonyl-2-carbamoyl-4-(6-chloronaphth-2-ylsulphonyl)piperazine

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