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- ChemComp-IK8: 1-(3-AMINO-1,2-BENZISOXAZOL-5-YL)-N-(4-{2-[(DIMETHYLAMINO)METHYL]... -

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Basic information

EntryDatabase: PDB chemical components / ID: IK8
NameName: 1-(3-amino-1,2-benzisoxazol-5-yl)-N-(4-{2-[(dimethylamino)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-3-(trifluoromethyl)
Synonyms: 1-(3'-AMINOBENZISOXAZOL-5'-YL)-3-TRIFLUOROMETHYL-N-[2-FLUORO-4-[(2'-DIMETHYLAMINOMETHYL)IMIDAZOL-1-YL]PHENYL]-1H-PYRAZO

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Chemical information

Composition
Formula: C24H20F4N8O2 / Number of atoms: 58 / Formula weight: 528.462 / Formal charge: 0
Others

1z6e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IK8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1Z6E
History
Create componentApr 6, 2005
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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 12.01Fc2cc(n1ccnc1CN(C)C)ccc2NC(=O)c5cc(nn5c4cc3c(onc3N)cc4)C(F)(F)F
CACTVS 3.370CN(C)Cc1nccn1c2ccc(NC(=O)c3cc(nn3c4ccc5onc(N)c5c4)C(F)(F)F)c(F)c2
OpenEye OEToolkits 1.7.0CN(C)Cc1nccn1c2ccc(c(c2)F)NC(=O)c3cc(nn3c4ccc5c(c4)c(no5)N)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.370CN(C)Cc1nccn1c2ccc(NC(=O)c3cc(nn3c4ccc5onc(N)c5c4)C(F)(F)F)c(F)c2
OpenEye OEToolkits 1.7.0CN(C)Cc1nccn1c2ccc(c(c2)F)NC(=O)c3cc(nn3c4ccc5c(c4)c(no5)N)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C24H20F4N8O2/c1-34(2)12-21-30-7-8-35(21)13-3-5-17(16(25)10-13)31-23(37)18-11-20(24(26,27)28)32-36(18)14-4-6-19-15(9-14)22(29)33-38-19/h3-11H,12H2,1-2H3,(H2,29,33)(H,31,37)

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InChIKey

InChI 1.03OFJRNBWSFXEHSA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(3-amino-1,2-benzoxazol-5-yl)-N-(4-{2-[(dimethylamino)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
OpenEye OEToolkits 1.7.02-(3-azanyl-1,2-benzoxazol-5-yl)-N-[4-[2-(dimethylaminomethyl)imidazol-1-yl]-2-fluoro-phenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide

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PDB entries

Showing all 1 items

PDB-1z6e:
Factor XA in complex with the inhibitor 1-(3'-amino-1,2-benzisoxazol-5'-yl)-n-(4-(2'-((dimethylamino)methyl)-1h-imidazol-1-yl)-2-fluorophenyl)-3-(trifluoromethyl)-1h-pyrazole-5-carboxamide (razaxaban; DPC906; BMS-561389)

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