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- ChemComp-UF7: 7-[(1R)-1-phenyl-3-{[(1S,3S)-3-phenyl-2,3-dihydro-1H-inden-1-yl]a... -

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Basic information

EntryDatabase: PDB chemical components / ID: UF7
NameName: 7-[(1R)-1-phenyl-3-{[(1S,3S)-3-phenyl-2,3-dihydro-1H-inden-1-yl]amino}propyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine

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Chemical information

Composition
Formula: C29H28N6 / Number of atoms: 63 / Formula weight: 460.573 / Formal charge: 0
Others

6wy5

Type: non-polymer / PDB classification: HETAIN / Three letter code: UF7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6WY5
History
Create componentMay 14, 2020
Initial releaseOct 14, 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 12.01C3C(c1ccccc1)c2ccccc2C3NCCC(c4ccccc4)c5cc(N)nc6c5nnn6
CACTVS 3.385Nc1cc([CH](CCN[CH]2C[CH](c3ccccc3)c4ccccc24)c5ccccc5)c6nn[nH]c6n1
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2CC(c3c2cccc3)NCCC(c4ccccc4)c5cc(nc6c5nn[nH]6)N

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SMILES CANONICAL

CACTVS 3.385Nc1cc([C@H](CCN[C@H]2C[C@@H](c3ccccc3)c4ccccc24)c5ccccc5)c6nn[nH]c6n1
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@@H]2C[C@@H](c3c2cccc3)NCC[C@H](c4ccccc4)c5cc(nc6c5nn[nH]6)N

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InChI

InChI 1.03InChI=1S/C29H28N6/c30-27-18-25(28-29(32-27)34-35-33-28)21(19-9-3-1-4-10-19)15-16-31-26-17-24(20-11-5-2-6-12-20)22-13-7-8-14-23(22)26/h1-14,18,21,24,26,31H,15-17H2,(H3,30,32,33,34,35)/t21-,24+,26+/m1/s1

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InChIKey

InChI 1.03PUZMDZNRNPQCRQ-DSBYRVASSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-[(1R)-1-phenyl-3-{[(1S,3S)-3-phenyl-2,3-dihydro-1H-inden-1-yl]amino}propyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
OpenEye OEToolkits 2.0.77-[(1~{R})-1-phenyl-3-[[(1~{S},3~{S})-3-phenyl-2,3-dihydro-1~{H}-inden-1-yl]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-6wy5:
CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-37 A.K.A 7-(1-phenyl-3-(((1S,3S)-3-phenyl-2,3-dihydro-1H-inden-1-yl)amino)propyl)-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine

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