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- ChemComp-UFA: 7-{(1R)-1-phenyl-3-[(trans-4-phenylcyclohexyl)amino]propyl}-3H-[1... -

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Basic information

EntryDatabase: PDB chemical components / ID: UFA
NameName: 7-{(1R)-1-phenyl-3-[(trans-4-phenylcyclohexyl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine

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Chemical information

Composition
Formula: C26H30N6 / Number of atoms: 62 / Formula weight: 426.557 / Formal charge: 0
Others

6wy0

Type: non-polymer / PDB classification: HETAIN / Three letter code: UFA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6WY0
History
Create componentMay 14, 2020
Initial releaseOct 14, 2020
External linksUniChem / ChemSpider / Brenda / ChEMBL / SureChEMBL / 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 12.01c1ccc(cc1)C(c3cc(nc2c3nnn2)N)CCNC4CCC(CC4)c5ccccc5
CACTVS 3.385Nc1cc([CH](CCN[CH]2CC[CH](CC2)c3ccccc3)c4ccccc4)c5nn[nH]c5n1
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2CCC(CC2)NCCC(c3ccccc3)c4cc(nc5c4nn[nH]5)N

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SMILES CANONICAL

CACTVS 3.385Nc1cc([C@H](CCN[C@H]2CC[C@@H](CC2)c3ccccc3)c4ccccc4)c5nn[nH]c5n1
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2CCC(CC2)NCC[C@H](c3ccccc3)c4cc(nc5c4nn[nH]5)N

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InChI

InChI 1.03InChI=1S/C26H30N6/c27-24-17-23(25-26(29-24)31-32-30-25)22(20-9-5-2-6-10-20)15-16-28-21-13-11-19(12-14-21)18-7-3-1-4-8-18/h1-10,17,19,21-22,28H,11-16H2,(H3,27,29,30,31,32)/t19-,21-,22-/m1/s1

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InChIKey

InChI 1.03NHADCFXDVDQVFZ-CEMLEFRQSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-{(1R)-1-phenyl-3-[(trans-4-phenylcyclohexyl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
OpenEye OEToolkits 2.0.77-[(1~{R})-1-phenyl-3-[(4-phenylcyclohexyl)amino]propyl]-3~{H}-[1,2,3]triazolo[4,5-b]pyridin-5-amine

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PDB entries

Showing all 1 items

PDB-6wy0:
CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-40 A.K.A 7-[(1R)-1-phenyl-3-{[(1r,4r)-4-phenylcyclohexyl]amino}propyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine

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