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- ChemComp-QGB: 5-(4-((2S,5S)-5-(4-chlorobenzyl)-2-methylmorpholino)piperidin-1-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: QGB
NameName: 5-(4-((2S,5S)-5-(4-chlorobenzyl)-2-methylmorpholino)piperidin-1-yl)-4H-1,2,4-triazol-3-amine
Synonyms: 5-[4-[(2~{S},5~{S})-5-[(4-chlorophenyl)methyl]-2-methyl-morpholin-4-yl]piperidin-1-yl]-1~{H}-1,2,4-triazol-3-amine

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Chemical information

Composition
Formula: C19H27ClN6O / Number of atoms: 54 / Formula weight: 390.91 / Formal charge: 0
Others

6ze8

Type: non-polymer / PDB classification: HETAIN / Three letter code: QGB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ZE8
History
Create componentJun 16, 2020
Initial releaseNov 11, 2020
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / ChEMBL / DrugBank / PubChem / 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

CACTVS 3.385C[CH]1CN(C2CCN(CC2)c3[nH]nc(N)n3)[CH](CO1)Cc4ccc(Cl)cc4
OpenEye OEToolkits 2.0.7CC1CN(C(CO1)Cc2ccc(cc2)Cl)C3CCN(CC3)c4[nH]nc(n4)N

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SMILES CANONICAL

CACTVS 3.385C[C@H]1CN(C2CCN(CC2)c3[nH]nc(N)n3)[C@H](CO1)Cc4ccc(Cl)cc4
OpenEye OEToolkits 2.0.7C[C@H]1CN([C@H](CO1)Cc2ccc(cc2)Cl)C3CCN(CC3)c4[nH]nc(n4)N

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InChI

InChI 1.03InChI=1S/C19H27ClN6O/c1-13-11-26(17(12-27-13)10-14-2-4-15(20)5-3-14)16-6-8-25(9-7-16)19-22-18(21)23-24-19/h2-5,13,16-17H,6-12H2,1H3,(H3,21,22,23,24)/t13-,17-/m0/s1

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InChIKey

InChI 1.03STWVLEKJQQRGMO-GUYCJALGSA-N

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PDB entries

Showing all 1 items

PDB-6ze8:
Crystal structure of human chitotriosidase-1 (hCHIT) catalytic domain in complex with compound OATD-01

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