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- ChemComp-FI6: N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxidanylidene-pyrido[2,3-d]pyrimi... -

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Basic information

EntryDatabase: PDB chemical components / ID: FI6
NameName: N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxidanylidene-pyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyloxy)phenyl]ethanamide
Synonyms: (+/-)-AMG 487

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Chemical information

Composition
Formula: C32H28F3N5O4 / Number of atoms: 72 / Formula weight: 603.591 / Formal charge: 0
Others

8k2w

Type: non-polymer / PDB classification: HETAIN / Three letter code: FI6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8K2W
History
Create componentJul 20, 2023
Initial releaseNov 29, 2023
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 3.385CCOc1ccc(cc1)N2C(=O)c3cccnc3N=C2[CH](C)N(Cc4cccnc4)C(=O)Cc5ccc(OC(F)(F)F)cc5
OpenEye OEToolkits 2.0.7CCOc1ccc(cc1)N2C(=O)c3cccnc3N=C2C(C)N(Cc4cccnc4)C(=O)Cc5ccc(cc5)OC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CCOc1ccc(cc1)N2C(=O)c3cccnc3N=C2[C@@H](C)N(Cc4cccnc4)C(=O)Cc5ccc(OC(F)(F)F)cc5
OpenEye OEToolkits 2.0.7CCOc1ccc(cc1)N2C(=O)c3cccnc3N=C2[C@@H](C)N(Cc4cccnc4)C(=O)Cc5ccc(cc5)OC(F)(F)F

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InChI

InChI 1.06InChI=1S/C32H28F3N5O4/c1-3-43-25-14-10-24(11-15-25)40-30(38-29-27(31(40)42)7-5-17-37-29)21(2)39(20-23-6-4-16-36-19-23)28(41)18-22-8-12-26(13-9-22)44-32(33,34)35/h4-17,19,21H,3,18,20H2,1-2H3/t21-/m1/s1

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InChIKey

InChI 1.06WQTKNBPCJKRYPA-OAQYLSRUSA-N

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PDB entries

Showing all 1 items

PDB-8k2w:
Structure of CXCR3 complexed with antagonist AMG487

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