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- ChemComp-D92: N-((1R,2S)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)CYCLOHEXYL)-5-METH... -

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Basic information

EntryDatabase: PDB chemical components / ID: D92
NameName: N-((1R,2S)-2-(5-chloro-1H-indole-2-carboxamido)cyclohexyl)-5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-C]pyridine-2-carboxamide
Synonyms: (-)-CIS-N1-[(5-CHLOROINDOL-2-YL)CARBONYL]-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: C23H26ClN5O2S / Number of atoms: 58 / Formula weight: 472.003 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: D92 / Ideal coordinates details: OpenEye OEToolkits
History
Create componentMar 16, 2007
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / 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 10.04Clc1cc2cc(nc2cc1)C(=O)NC5CCCCC5NC(=O)c3nc4c(s3)CN(CC4)C
CACTVS 3.341CN1CCc2nc(sc2C1)C(=O)N[CH]3CCCC[CH]3NC(=O)c4[nH]c5ccc(Cl)cc5c4
OpenEye OEToolkits 1.5.0CN1CCc2c(sc(n2)C(=O)NC3CCCCC3NC(=O)c4cc5cc(ccc5[nH]4)Cl)C1

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C23H26ClN5O2S/c1-29-9-8-18-20(12-29)32-23(28-18)22(31)27-17-5-3-2-4-16(17)26-21(30)19-11-13-10-14(24)6-7-15(13)25-19/h6-7,10-11,16-17,25H,2-5,8-9,12H2,1H3,(H,26,30)(H,27,31)/t16-,17+/m0/s1

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InChIKey

InChI 1.03ARPFWVKYXJZULB-DLBZAZTESA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(1R,2S)-2-{[(5-chloro-1H-indol-2-yl)carbonyl]amino}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)-2-[(5-chloro-1H-indol-2-yl)carbonylamino]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-2ei6:
FACTOR XA IN COMPLEX WITH THE INHIBITOR (-)-cis-N1-[(5-Chloroindol-2-yl)carbonyl]-N2-[(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)carbonyl]-1,2-cyclohexanediamine

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