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- ChemComp-TO7: (4-amino-2-{[(1S,2S,4R)-bicyclo[2.2.1]heptan-2-yl]amino}-1,3-thia... -

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Basic information

EntryDatabase: PDB chemical components / ID: TO7
NameName: (4-amino-2-{[(1S,2S,4R)-bicyclo[2.2.1]heptan-2-yl]amino}-1,3-thiazol-5-yl)(2-nitrophenyl)methanone
Synonyms: MC180295

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Chemical information

Composition
Formula: C17H18N4O3S / Number of atoms: 43 / Formula weight: 358.415 / Formal charge: 0
Others

6w9e

Type: non-polymer / PDB classification: HETAIN / Three letter code: TO7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6W9E
History
Create componentMar 25, 2020
Modify synonymsJun 5, 2020
Initial releaseSep 1, 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 12.01c4ccc(c(C(c1sc(nc1N)NC3C2CCC(C2)C3)=O)c4)[N+]([O-])=O
CACTVS 3.385Nc1nc(N[CH]2C[CH]3CC[CH]2C3)sc1C(=O)c4ccccc4[N+]([O-])=O
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C(=O)c2c(nc(s2)NC3CC4CCC3C4)N)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.385Nc1nc(N[C@H]2C[C@@H]3CC[C@H]2C3)sc1C(=O)c4ccccc4[N+]([O-])=O
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C(=O)c2c(nc(s2)N[C@H]3C[C@@H]4CC[C@H]3C4)N)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C17H18N4O3S/c18-16-15(14(22)11-3-1-2-4-13(11)21(23)24)25-17(20-16)19-12-8-9-5-6-10(12)7-9/h1-4,9-10,12H,5-8,18H2,(H,19,20)/t9-,10+,12+/m1/s1

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InChIKey

InChI 1.03JRNXAQINDCOHGS-SCVCMEIPSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4-amino-2-{[(1S,2S,4R)-bicyclo[2.2.1]heptan-2-yl]amino}-1,3-thiazol-5-yl)(2-nitrophenyl)methanone
OpenEye OEToolkits 2.0.7[4-azanyl-2-[[(1~{S},2~{S},4~{R})-2-bicyclo[2.2.1]heptanyl]amino]-1,3-thiazol-5-yl]-(2-nitrophenyl)methanone

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PDB entries

Showing all 1 items

PDB-6w9e:
Crystal Structure of Human CDK9/cyclinT1 in complex with MC180295

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