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- ChemComp-9RL: (2R,3S)-4-(4-chlorophenyl)-2-phenyl-3-(1H-1,2,4-triazol-1-yl)buta... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9RL
NameName: (2R,3S)-4-(4-chlorophenyl)-2-phenyl-3-(1H-1,2,4-triazol-1-yl)butan-2-ol

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Chemical information

Composition
Formula: C18H18ClN3O / Number of atoms: 41 / Formula weight: 327.808 / Formal charge: 0
Others

6a17

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9RL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6A17
History
Create componentJul 4, 2018
Initial releaseJun 12, 2019
External linksUniChem / ChemSpider / 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 12.01C(C(C(C)(O)c1ccccc1)n2cncn2)c3ccc(cc3)Cl
CACTVS 3.385C[C](O)([CH](Cc1ccc(Cl)cc1)n2cncn2)c3ccccc3
OpenEye OEToolkits 2.0.6CC(c1ccccc1)(C(Cc2ccc(cc2)Cl)n3cncn3)O

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SMILES CANONICAL

CACTVS 3.385C[C@](O)([C@H](Cc1ccc(Cl)cc1)n2cncn2)c3ccccc3
OpenEye OEToolkits 2.0.6C[C@@](c1ccccc1)([C@H](Cc2ccc(cc2)Cl)n3cncn3)O

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InChI

InChI 1.03InChI=1S/C18H18ClN3O/c1-18(23,15-5-3-2-4-6-15)17(22-13-20-12-21-22)11-14-7-9-16(19)10-8-14/h2-10,12-13,17,23H,11H2,1H3/t17-,18+/m0/s1

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InChIKey

InChI 1.03YULDTPKHZNKFEY-ZWKOTPCHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,3S)-4-(4-chlorophenyl)-2-phenyl-3-(1H-1,2,4-triazol-1-yl)butan-2-ol
OpenEye OEToolkits 2.0.6(2~{R},3~{S})-4-(4-chlorophenyl)-2-phenyl-3-(1,2,4-triazol-1-yl)butan-2-ol

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PDB entries

Showing all 1 items

PDB-6a17:
Crystal structure of CYP90B1 in complex with brassinazole

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