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- ChemComp-O9W: (~{E})-3-[4-chloranyl-2-[(5-methyl-1,2,3,4-tetrazol-2-yl)methyl]p... -

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Basic information

EntryDatabase: PDB chemical components / ID: O9W
NameName: (~{E})-3-[4-chloranyl-2-[(5-methyl-1,2,3,4-tetrazol-2-yl)methyl]phenyl]-1-[(2~{R})-4-[(4-fluorophenyl)methyl]-2-methyl-piperazin-1-yl]prop-2-en-1-one

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Chemical information

Composition
Formula: C24H26ClFN6O / Number of atoms: 59 / Formula weight: 468.954 / Formal charge: 0
Others

6y5m

Type: non-polymer / PDB classification: HETAIN / Three letter code: O9W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Y5M
History
Create componentFeb 25, 2020
Initial releaseNov 18, 2020
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

CACTVS 3.385C[CH]1CN(CCN1C(=O)C=Cc2ccc(Cl)cc2Cn3nnc(C)n3)Cc4ccc(F)cc4
OpenEye OEToolkits 2.0.7Cc1nnn(n1)Cc2cc(ccc2C=CC(=O)N3CCN(CC3C)Cc4ccc(cc4)F)Cl

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CN(CCN1C(=O)/C=C/c2ccc(Cl)cc2Cn3nnc(C)n3)Cc4ccc(F)cc4
OpenEye OEToolkits 2.0.7Cc1nnn(n1)Cc2cc(ccc2/C=C/C(=O)N3CCN(C[C@H]3C)Cc4ccc(cc4)F)Cl

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InChI

InChI 1.03InChI=1S/C24H26ClFN6O/c1-17-14-30(15-19-3-8-23(26)9-4-19)11-12-31(17)24(33)10-6-20-5-7-22(25)13-21(20)16-32-28-18(2)27-29-32/h3-10,13,17H,11-12,14-16H2,1-2H3/b10-6+/t17-/m1/s1

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InChIKey

InChI 1.03VZLIOCMTERNIPD-DKISHCGFSA-N

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PDB entries

Showing all 1 items

PDB-6y5m:
Crystal structure of mouse Autotaxin in complex with compound 1a

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