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- ChemComp-ZYV: 1-[(2S)-4-(7H-PURIN-6-YL)MORPHOLIN-2-YL]METHANAMINE -

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Basic information

EntryDatabase: PDB chemical components / ID: ZYV
NameName: 1-[(2S)-4-(7H-purin-6-yl)morpholin-2-yl]methanamine / Synonyms: (4-(9H-PURIN-6-YL)MORPHOLIN-2-YL)METHANAMINE

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Chemical information

Composition
Formula: C10H14N6O / Number of atoms: 31 / Formula weight: 234.258 / Formal charge: 0
Others

2wmv

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZYV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WMV
History
Create componentJul 3, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / ZINC / 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 10.04n1cnc3ncnc3c1N2CC(OCC2)CN
CACTVS 3.352NC[CH]1CN(CCO1)c2ncnc3nc[nH]c23
OpenEye OEToolkits 1.6.1c1[nH]c2c(n1)ncnc2N3CCOC(C3)CN

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SMILES CANONICAL

CACTVS 3.352NC[C@H]1CN(CCO1)c2ncnc3nc[nH]c23
OpenEye OEToolkits 1.6.1c1[nH]c2c(n1)ncnc2N3CCO[C@H](C3)CN

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InChI

InChI 1.03InChI=1S/C10H14N6O/c11-3-7-4-16(1-2-17-7)10-8-9(13-5-12-8)14-6-15-10/h5-7H,1-4,11H2,(H,12,13,14,15)/t7-/m0/s1

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InChIKey

InChI 1.03VNGSDLIBIYNHKQ-ZETCQYMHSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-[(2S)-4-(7H-purin-6-yl)morpholin-2-yl]methanamine
OpenEye OEToolkits 1.6.1[(2S)-4-(7H-purin-6-yl)morpholin-2-yl]methanamine

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PDB entries

Showing all 1 items

PDB-2wmv:
Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors

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