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- ChemComp-5VP: 4-{[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl}phenol -

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Basic information

EntryDatabase: PDB chemical components / ID: 5VP
NameName: 4-{[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl}phenol

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Chemical information

Composition
Formula: C19H14ClN3OS / Number of atoms: 39 / Formula weight: 367.852 / Formal charge: 0
Others

7rke

Type: non-polymer / PDB classification: HETAIN / Three letter code: 5VP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7RKE
History
Create componentJul 23, 2021
Initial releaseJun 22, 2022
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 12.01Oc1ccc(cc1)CNc1nc(Cl)nc2scc(c12)c1ccccc1
CACTVS 3.385Oc1ccc(CNc2nc(Cl)nc3scc(c4ccccc4)c23)cc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2csc3c2c(nc(n3)Cl)NCc4ccc(cc4)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccc(CNc2nc(Cl)nc3scc(c4ccccc4)c23)cc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2csc3c2c(nc(n3)Cl)NCc4ccc(cc4)O

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InChI

InChI 1.03InChI=1S/C19H14ClN3OS/c20-19-22-17(21-10-12-6-8-14(24)9-7-12)16-15(11-25-18(16)23-19)13-4-2-1-3-5-13/h1-9,11,24H,10H2,(H,21,22,23)

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InChIKey

InChI 1.03NNBAZKOESMUGEL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl}phenol
OpenEye OEToolkits 2.0.74-[[(2-chloranyl-5-phenyl-thieno[2,3-d]pyrimidin-4-yl)amino]methyl]phenol

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PDB entries

Showing all 1 items

PDB-7rke:
Estrogen Receptor Alpha Ligand Binding Domain Y537S in Complex with 4-(((2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino)methyl)phenol and GRIP Peptide

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