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- ChemComp-YM6: 1-[(2R)-4-(9H-pyrido[4',3':4,5]pyrrolo[2,3-d]pyrimidin-4-yl)morph... -

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Basic information

EntryDatabase: PDB chemical components / ID: YM6
NameName: 1-[(2R)-4-(9H-pyrido[4',3':4,5]pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]methanamine

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Chemical information

Composition
Formula: C14H16N6O / Number of atoms: 37 / Formula weight: 284.316 / Formal charge: 0
Others

2ym6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: YM6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2YM6
History
Create componentJun 6, 2011
Modify nameJun 8, 2011
Other modificationJun 8, 2011
Modify descriptorSep 23, 2023
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

CACTVS 3.385NC[CH]1CN(CCO1)c2ncnc3[nH]c4cnccc4c23
OpenEye OEToolkits 2.0.7c1cncc2c1c3c([nH]2)ncnc3N4CCOC(C4)CN

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SMILES CANONICAL

CACTVS 3.385NC[C@@H]1CN(CCO1)c2ncnc3[nH]c4cnccc4c23
OpenEye OEToolkits 2.0.7c1cncc2c1c3c([nH]2)ncnc3N4CCO[C@@H](C4)CN

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InChI

InChI 1.06InChI=1S/C14H16N6O/c15-5-9-7-20(3-4-21-9)14-12-10-1-2-16-6-11(10)19-13(12)17-8-18-14/h1-2,6,8-9H,3-5,7,15H2,(H,17,18,19)/t9-/m1/s1

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InChIKey

InChI 1.06ZOMFTMSIQWYIQV-SECBINFHSA-N

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PDB entries

Showing all 1 items

PDB-2ym6:
Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors

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