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- ChemComp-XSG: 7-[(1R)-3-{[(1R)-2,3-dihydro-1H-inden-1-yl]amino}-1-phenylpropyl]... -

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Basic information

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

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Chemical information

Composition
Formula: C23H24N6 / Number of atoms: 53 / Formula weight: 384.477 / Formal charge: 0
Others

7lal

Type: non-polymer / PDB classification: HETAIN / Three letter code: XSG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LAL
History
Create componentJan 8, 2021
Initial releaseApr 21, 2021
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 12.01C(NC2c1ccccc1CC2)CC(c3c4c(nc(N)c3)nnn4)c5ccccc5
CACTVS 3.385Nc1cc([CH](CCN[CH]2CCc3ccccc23)c4ccccc4)c5nn[nH]c5n1
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(CCNC2CCc3c2cccc3)c4cc(nc5c4nn[nH]5)N

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SMILES CANONICAL

CACTVS 3.385Nc1cc([C@H](CCN[C@@H]2CCc3ccccc23)c4ccccc4)c5nn[nH]c5n1
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@@H](CCN[C@@H]2CCc3c2cccc3)c4cc(nc5c4nn[nH]5)N

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InChI

InChI 1.03InChI=1S/C23H24N6/c24-21-14-19(22-23(26-21)28-29-27-22)17(15-6-2-1-3-7-15)12-13-25-20-11-10-16-8-4-5-9-18(16)20/h1-9,14,17,20,25H,10-13H2,(H3,24,26,27,28,29)/t17-,20-/m1/s1

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InChIKey

InChI 1.03DVUSPTTWBXHBNF-YLJYHZDGSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-7lal:
CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH COMPOUND-18 AKA 7-(3-(2,3-DIHYDRO-1H-INDEN-1-YLAMINO)-1-PHENYLPROPYL)-1H-[1,2,3]TRIAZOLO[4,5-B]PYRIDIN-5-AMINE

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