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- ChemComp-806: 7-[[2-[[1-(1-IMINOETHYL)PIPERIDIN-4-YL]OXY]-9H-CARBOZOL-9-YL]METH... -

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Basic information

EntryDatabase: PDB chemical components / ID: 806
NameName: 7-[[2-[[1-(1-iminoethyl)piperidin-4-yl]oxy]-9H-carbozol-9-yl]methyl]naphthalene-2-carboximidamid
Synonyms: ZK-806450

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Chemical information

Composition
Formula: C31H31N5O / Number of atoms: 68 / Formula weight: 489.611 / Formal charge: 0
Others

1qb9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 806 / Model coordinates PDB-ID: 1QB9
History
Create componentJul 8, 1999
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[N@H]=C(N6CCC(Oc3ccc2c1ccccc1n(c2c3)Cc5cc4cc(C(=[N@H])N)ccc4cc5)CC6)C
CACTVS 3.341CC(=N)N1CCC(CC1)Oc2ccc3c(c2)n(Cc4ccc5ccc(cc5c4)C(N)=N)c6ccccc36
OpenEye OEToolkits 1.5.0[H]N=C(C)N1CCC(CC1)Oc2ccc3c4ccccc4n(c3c2)Cc5ccc6ccc(cc6c5)C(=N)N

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SMILES CANONICAL

CACTVS 3.341CC(=N)N1CCC(CC1)Oc2ccc3c(c2)n(Cc4ccc5ccc(cc5c4)C(N)=N)c6ccccc36
OpenEye OEToolkits 1.5.0[H]/N=C(/C)\N1CCC(CC1)Oc2ccc3c4ccccc4n(c3c2)Cc5ccc6ccc(cc6c5)C(=N)N

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InChI

InChI 1.03InChI=1S/C31H31N5O/c1-20(32)35-14-12-25(13-15-35)37-26-10-11-28-27-4-2-3-5-29(27)36(30(28)18-26)19-21-6-7-22-8-9-23(31(33)34)17-24(22)16-21/h2-11,16-18,25,32H,12-15,19H2,1H3,(H3,33,34)/b32-20-

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InChIKey

InChI 1.03DZLGSWPXZYDHBD-RGXNXFOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.047-{[2-({1-[(1Z)-ethanimidoyl]piperidin-4-yl}oxy)-9H-carbazol-9-yl]methyl}naphthalene-2-carboximidamide
OpenEye OEToolkits 1.5.07-[[2-(1-ethanimidoylpiperidin-4-yl)oxycarbazol-9-yl]methyl]naphthalene-2-carboximidamide

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PDB entries

Showing all 1 items

PDB-1qb9:
BOVINE TRYPSIN 7-[[2-[[1-(1-IMINOETHYL)PIPERIDIN-4-YL]OXY]-9H-CARBOZOL-9-YL] METHYL]NAPHTHALENE-2-CARBOXIMIDAMIDE (ZK-806450) COMPLEX

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