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- ChemComp-YIN: (6R,7S)-6,7-bis(4-bromophenyl)-7,11-dihydro-6H-chromeno[4,3-d][1,... -

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Basic information

EntryDatabase: PDB chemical components / ID: YIN
NameName: (6R,7S)-6,7-bis(4-bromophenyl)-7,11-dihydro-6H-chromeno[4,3-d][1,2,4]triazolo[1,5-a]pyrimidine
Synonyms: chromenotriazolopyrimidine 1

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Chemical information

Composition
Formula: C24H16Br2N4O / Number of atoms: 47 / Formula weight: 536.218 / Formal charge: 0
Others

3jzk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: YIN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3JZK
History
Create componentSep 25, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / ChEMBL / Nikkaji / PubChem / 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

ACDLabs 11.02Brc1ccc(cc1)C2N6N=CNC6=NC4=C2C(Oc3ccccc34)c5ccc(Br)cc5
CACTVS 3.352Brc1ccc(cc1)[CH]2Oc3ccccc3C4=C2[CH](N5N=CNC5=N4)c6ccc(Br)cc6
OpenEye OEToolkits 1.7.0c1ccc2c(c1)C3=C(C(N4C(=N3)NC=N4)c5ccc(cc5)Br)C(O2)c6ccc(cc6)Br

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SMILES CANONICAL

CACTVS 3.352Brc1ccc(cc1)[C@H]2Oc3ccccc3C4=C2[C@@H](N5N=CNC5=N4)c6ccc(Br)cc6
OpenEye OEToolkits 1.7.0c1ccc2c(c1)C3=C([C@@H](N4C(=N3)NC=N4)c5ccc(cc5)Br)[C@H](O2)c6ccc(cc6)Br

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InChI

InChI 1.03InChI=1S/C24H16Br2N4O/c25-16-9-5-14(6-10-16)22-20-21(29-24-27-13-28-30(22)24)18-3-1-2-4-19(18)31-23(20)15-7-11-17(26)12-8-15/h1-13,22-23H,(H,27,28,29)/t22-,23+/m0/s1

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InChIKey

InChI 1.03HNNGTASVWGJHBY-XZOQPEGZSA-N

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PDB entries

Showing all 1 items

PDB-3jzk:
crystal structure of MDM2 with chromenotriazolopyrimidine 1

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