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- ChemComp-CR9: 2-{5-[AMINO(IMINIO)METHYL]-6-FLUORO-1H-BENZIMIDAZOL-2-YL}-6-[(2-M... -

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Basic information

EntryDatabase: PDB chemical components / ID: CR9
NameName: 2-{5-[amino(iminio)methyl]-6-fluoro-1H-benzimidazol-2-yl}-6-[(2-methylcyclohexyl)oxy]benzenolate
Synonyms: CRA_11092

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Chemical information

Composition
Formula: C21H23FN4O2 / Number of atoms: 51 / Formula weight: 382.431 / Formal charge: 0
Others

1o2r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CR9 / Model coordinates PDB-ID: 1O2R
History
Create componentMar 14, 2003
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 10.04[O-]c4c(OC1CCCCC1C)cccc4c3nc2cc(c(F)cc2n3)\C(=[NH2+])N
CACTVS 3.341C[CH]1CCCC[CH]1Oc2cccc(c2[O-])c3[nH]c4cc(F)c(cc4n3)C(N)=[NH2+]
OpenEye OEToolkits 1.5.0CC1CCCCC1Oc2cccc(c2[O-])c3[nH]c4cc(c(cc4n3)C(=[NH2+])N)F

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SMILES CANONICAL

CACTVS 3.341C[C@H]1CCCC[C@@H]1Oc2cccc(c2[O-])c3[nH]c4cc(F)c(cc4n3)C(N)=[NH2+]
OpenEye OEToolkits 1.5.0C[C@H]1CCCC[C@@H]1Oc2cccc(c2[O-])c3[nH]c4cc(c(cc4n3)C(=[NH2+])N)F

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InChI

InChI 1.03InChI=1S/C21H23FN4O2/c1-11-5-2-3-7-17(11)28-18-8-4-6-12(19(18)27)21-25-15-9-13(20(23)24)14(22)10-16(15)26-21/h4,6,8-11,17,27H,2-3,5,7H2,1H3,(H3,23,24)(H,25,26)/t11-,17-/m0/s1

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InChIKey

InChI 1.03CMCDWLMEDRBWIR-GTNSWQLSSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-{5-[amino(iminio)methyl]-6-fluoro-1H-benzimidazol-2-yl}-6-{[(1S,2S)-2-methylcyclohexyl]oxy}phenolate
OpenEye OEToolkits 1.5.02-[5-(amino-azaniumylidene-methyl)-6-fluoro-1H-benzimidazol-2-yl]-6-[(1S,2S)-2-methylcyclohexyl]oxy-phenolate

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PDB entries

Showing all 5 items

PDB-1o2r:
Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors

PDB-1o5c:
Dissecting and Designing Inhibitor Selectivity Determinants at the S1 site Using an Artificial Ala190 Protease (Ala190 uPA)

PDB-1o5d:
Dissecting and Designing Inhibitor Selectivity Determinants at the S1 site Using an Artificial Ala190 Protease (Ala190 uPA)

PDB-1o5f:
Dissecting and Designing Inhibitor Selectivity Determinants at the S1 site Using an Artificial Ala190 Protease (Ala190 uPA)

PDB-1o5g:
Dissecting and Designing Inhibitor Selectivity Determinants at the S1 site Using an Artificial Ala190 Protease (Ala190 uPA)

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