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- ChemComp-991: 2-{5-[AMINO(IMINIO)METHYL]-6-CHLORO-1H-INDOL-2-YL}-6-(CYCLOPENTYL... -

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Basic information

EntryDatabase: PDB chemical components / ID: 991
NameName: 2-{5-[amino(iminio)methyl]-6-chloro-1H-indol-2-yl}-6-(cyclopentyloxy)benzenolate
Synonyms: CRA_10991

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Chemical information

Composition
Formula: C20H20ClN3O2 / Number of atoms: 46 / Formula weight: 369.845 / Formal charge: 0
Others

1o2q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 991 / Model coordinates PDB-ID: 1O2Q
History
Create componentMar 14, 2003
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / DrugBank / 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 10.04[O-]c4c(OC1CCCC1)cccc4c3cc2cc(c(Cl)cc2n3)\C(=[NH2+])N
CACTVS 3.341NC(=[NH2+])c1cc2cc([nH]c2cc1Cl)c3cccc(OC4CCCC4)c3[O-]
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)OC2CCCC2)[O-])c3cc4cc(c(cc4[nH]3)Cl)C(=[NH2+])N

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SMILES CANONICAL

CACTVS 3.341NC(=[NH2+])c1cc2cc([nH]c2cc1Cl)c3cccc(OC4CCCC4)c3[O-]
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)OC2CCCC2)[O-])c3cc4cc(c(cc4[nH]3)Cl)C(=[NH2+])N

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InChI

InChI 1.03InChI=1S/C20H20ClN3O2/c21-15-10-16-11(8-14(15)20(22)23)9-17(24-16)13-6-3-7-18(19(13)25)26-12-4-1-2-5-12/h3,6-10,12,24-25H,1-2,4-5H2,(H3,22,23)

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InChIKey

InChI 1.03QXAURVOBXQBPAP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-{5-[amino(iminio)methyl]-6-chloro-1H-indol-2-yl}-6-(cyclopentyloxy)phenolate
OpenEye OEToolkits 1.5.02-[5-(amino-azaniumylidene-methyl)-6-chloro-1H-indol-2-yl]-6-cyclopentyloxy-phenolate

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PDB entries

Showing all 1 items

PDB-1o2q:
Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors

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