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- ChemComp-HRE: 4-[(4~{S})-5-(5-chloranyl-2-oxidanylidene-1~{H}-pyridin-3-yl)-2-[... -

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Basic information

EntryDatabase: PDB chemical components / ID: HRE
NameName: 4-[(4~{S})-5-(5-chloranyl-2-oxidanylidene-1~{H}-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxy-pyrimidin-5-yl]-6-oxidanylidene-3-propan-2-yl-4~{H}-pyrrolo[3,4-c]pyrazol-4-yl]benzenecarbonitrile

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Chemical information

Composition
Formula: C27H25ClN8O3 / Number of atoms: 64 / Formula weight: 544.992 / Formal charge: 0
Others

6q96

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HRE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Q96
History
Create componentDec 17, 2018
Other modificationDec 17, 2018
Initial releaseMay 15, 2019
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / ZINC / 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 3.385COc1nc(ncc1n2nc3C(=O)N([CH](c4ccc(cc4)C#N)c3c2C(C)C)C5=CC(=CNC5=O)Cl)N(C)C
OpenEye OEToolkits 2.0.6CC(C)c1c2c(nn1c3cnc(nc3OC)N(C)C)C(=O)N(C2c4ccc(cc4)C#N)C5=CC(=CNC5=O)Cl

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SMILES CANONICAL

CACTVS 3.385COc1nc(ncc1n2nc3C(=O)N([C@@H](c4ccc(cc4)C#N)c3c2C(C)C)C5=CC(=CNC5=O)Cl)N(C)C
OpenEye OEToolkits 2.0.6CC(C)c1c2c(nn1c3cnc(nc3OC)N(C)C)C(=O)N([C@H]2c4ccc(cc4)C#N)C5=CC(=CNC5=O)Cl

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InChI

InChI 1.03InChI=1S/C27H25ClN8O3/c1-14(2)22-20-21(33-36(22)19-13-31-27(34(3)4)32-25(19)39-5)26(38)35(18-10-17(28)12-30-24(18)37)23(20)16-8-6-15(11-29)7-9-16/h6-10,12-14,23H,1-5H3,(H,30,37)/t23-/m0/s1

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InChIKey

InChI 1.03VFMRTUQQYDQOGC-QHCPKHFHSA-N

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PDB entries

Showing all 2 items

PDB-6q96:
HDM2 (17-111, WILD TYPE) COMPLEXED WITH COMPOUND 12 AT 1.8A; Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes

PDB-6q9u:
HDMX (14-111; C17S) COMPLEXED WITH COMPOUND 12 AT 2.4A; Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes

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