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- ChemComp-DT8: N-((1R,2S,5S)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)-5-(DIMETHYLCAR... -

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Basic information

EntryDatabase: PDB chemical components / ID: DT8
NameName: N-((1R,2S,5S)-2-(5-chloro-1H-indole-2-carboxamido)-5-(dimethylcarbamoyl)cyclohexyl)-5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-C]pyridine-2-carboxamide
Synonyms: (1S,2R,4S)-N1-[(5-CHLOROINDOL-2-YL)CARBONYL]-4-(N,N-DIMETHYLCARBAMOYL)-N2-[(5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDIN-2-YL)CARBONYL]-1,2-CYCLOHEXANEDIAMINE

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Chemical information

Composition
Formula: C26H31ClN6O3S / Number of atoms: 68 / Formula weight: 543.081 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: DT8 / Ideal coordinates details: OpenEye OEToolkits
History
Create componentMar 16, 2007
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / 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 10.04Clc1cc2cc(nc2cc1)C(=O)NC5CCC(C(=O)N(C)C)CC5NC(=O)c3nc4c(s3)CN(CC4)C
CACTVS 3.341CN1CCc2nc(sc2C1)C(=O)N[CH]3C[CH](CC[CH]3NC(=O)c4[nH]c5ccc(Cl)cc5c4)C(=O)N(C)C
OpenEye OEToolkits 1.5.0CN1CCc2c(sc(n2)C(=O)NC3CC(CCC3NC(=O)c4cc5cc(ccc5[nH]4)Cl)C(=O)N(C)C)C1

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SMILES CANONICAL

CACTVS 3.341CN1CCc2nc(sc2C1)C(=O)N[C@@H]3C[C@H](CC[C@@H]3NC(=O)c4[nH]c5ccc(Cl)cc5c4)C(=O)N(C)C
OpenEye OEToolkits 1.5.0C[N@@]1CCc2c(sc(n2)C(=O)N[C@@H]3C[C@H](CC[C@@H]3NC(=O)c4cc5cc(ccc5[nH]4)Cl)C(=O)N(C)C)C1

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InChI

InChI 1.03InChI=1S/C26H31ClN6O3S/c1-32(2)26(36)14-4-6-18(29-23(34)21-12-15-10-16(27)5-7-17(15)28-21)20(11-14)30-24(35)25-31-19-8-9-33(3)13-22(19)37-25/h5,7,10,12,14,18,20,28H,4,6,8-9,11,13H2,1-3H3,(H,29,34)(H,30,35)/t14-,18-,20+/m0/s1

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InChIKey

InChI 1.03SZBHQQIIGORYND-ADLFWFRXSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(1R,2S,5S)-2-{[(5-chloro-1H-indol-2-yl)carbonyl]amino}-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
OpenEye OEToolkits 1.5.0(5R)-N-[(1R,2S,5S)-2-[(5-chloro-1H-indol-2-yl)carbonylamino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-2ei8:
FACTOR XA IN COMPLEX WITH THE INHIBITOR (1S,2R,4S)-N1-[(5-chloroindol-2-yl)carbonyl]-4-(N,N-dimethylcarbamoyl)-N2-[(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)carbonyl]-1,2-cyclohexanediamine

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