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- ChemComp-SVM: 1-[(1~{R},2~{R},4~{S})-2-bicyclo[2.2.1]heptanyl]-3-(2-pyridin-2-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: SVM
NameName: 1-[(1~{R},2~{R},4~{S})-2-bicyclo[2.2.1]heptanyl]-3-(2-pyridin-2-ylethyl)thiourea

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Chemical information

Composition
Formula: C15H21N3S / Number of atoms: 40 / Formula weight: 275.412 / Formal charge: 0
Others

5ra6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SVM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RA6
History
Create componentMar 11, 2020
Initial releaseJul 22, 2020
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 3.385S=C(NCCc1ccccn1)N[CH]2C[CH]3CC[CH]2C3
OpenEye OEToolkits 2.0.6c1ccnc(c1)CCNC(=S)NC2CC3CCC2C3

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SMILES CANONICAL

CACTVS 3.385S=C(NCCc1ccccn1)N[C@@H]2C[C@H]3CC[C@@H]2C3
OpenEye OEToolkits 2.0.6c1ccnc(c1)CCNC(=S)N[C@@H]2C[C@H]3CC[C@@H]2C3

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InChI

InChI 1.03InChI=1S/C15H21N3S/c19-15(17-8-6-13-3-1-2-7-16-13)18-14-10-11-4-5-12(14)9-11/h1-3,7,11-12,14H,4-6,8-10H2,(H2,17,18,19)/t11-,12+,14+/m0/s1

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InChIKey

InChI 1.03OUSKFHAFKTWQAS-OUCADQQQSA-N

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PDB entries

Showing all 1 items

PDB-5ra6:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N11338a in complex with MAP kinase p38-alpha

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