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- ChemComp-KCB: (5~{S},7~{R})-5-(4-chlorophenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6... -

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Basic information

EntryDatabase: PDB chemical components / ID: KCB
NameName: (5~{S},7~{R})-5-(4-chlorophenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

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Chemical information

Composition
Formula: C20H21ClN4O3 / Number of atoms: 49 / Formula weight: 400.859 / Formal charge: 0
Others

7zwo

Type: non-polymer / PDB classification: HETAIN / Three letter code: KCB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZWO
History
Create componentMay 23, 2022
Modify descriptorAug 22, 2022
Initial releaseNov 16, 2022
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 3.385COc1ccc([CH]2C[CH](Nc3ncnn23)c4ccc(Cl)cc4)c(OC)c1OC
OpenEye OEToolkits 2.0.7COc1ccc(c(c1OC)OC)C2CC(Nc3n2ncn3)c4ccc(cc4)Cl

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SMILES CANONICAL

CACTVS 3.385COc1ccc([C@H]2C[C@H](Nc3ncnn23)c4ccc(Cl)cc4)c(OC)c1OC
OpenEye OEToolkits 2.0.7COc1ccc(c(c1OC)OC)[C@H]2C[C@H](Nc3n2ncn3)c4ccc(cc4)Cl

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InChI

InChI 1.06InChI=1S/C20H21ClN4O3/c1-26-17-9-8-14(18(27-2)19(17)28-3)16-10-15(12-4-6-13(21)7-5-12)24-20-22-11-23-25(16)20/h4-9,11,15-16H,10H2,1-3H3,(H,22,23,24)/t15-,16+/m0/s1

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InChIKey

InChI 1.06XHWFJRJOAPEGCX-JKSUJKDBSA-N

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PDB entries

Showing all 1 items

PDB-7zwo:
Crystal structure of human BCL6 BTB domain in complex with compound 2

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