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- ChemComp-DJW: 1-(1~{H}-indazol-5-ylcarbonyl)-5'-methoxy-1'-[2-oxidanylidene-2-[... -

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Basic information

EntryDatabase: PDB chemical components / ID: DJW
NameName: 1-(1~{H}-indazol-5-ylcarbonyl)-5'-methoxy-1'-[2-oxidanylidene-2-[(2~{S})-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one

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Chemical information

Composition
Formula: C27H27F3N6O4 / Number of atoms: 67 / Formula weight: 556.536 / Formal charge: 0
Others

6fiq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DJW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FIQ
History
Create componentJan 19, 2018
Initial releaseNov 28, 2018
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 3.385COc1ccc2N(CC(=O)N3CCC[CH]3C(F)(F)F)C(=O)C4(CCN(CC4)C(=O)c5ccc6[nH]ncc6c5)c2n1
OpenEye OEToolkits 2.0.6COc1ccc2c(n1)C3(CCN(CC3)C(=O)c4ccc5c(c4)cn[nH]5)C(=O)N2CC(=O)N6CCCC6C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385COc1ccc2N(CC(=O)N3CCC[C@H]3C(F)(F)F)C(=O)C4(CCN(CC4)C(=O)c5ccc6[nH]ncc6c5)c2n1
OpenEye OEToolkits 2.0.6COc1ccc2c(n1)C3(CCN(CC3)C(=O)c4ccc5c(c4)cn[nH]5)C(=O)N2CC(=O)N6CCC[C@H]6C(F)(F)F

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InChI

InChI 1.03InChI=1S/C27H27F3N6O4/c1-40-21-7-6-19-23(32-21)26(25(39)36(19)15-22(37)35-10-2-3-20(35)27(28,29)30)8-11-34(12-9-26)24(38)16-4-5-18-17(13-16)14-31-33-18/h4-7,13-14,20H,2-3,8-12,15H2,1H3,(H,31,33)/t20-/m0/s1

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InChIKey

InChI 1.03ZILKCBIBRQZYMB-FQEVSTJZSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.61-(1~{H}-indazol-5-ylcarbonyl)-5'-methoxy-1'-[2-oxidanylidene-2-[(2~{S})-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one

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PDB entries

Showing all 1 items

PDB-6fiq:
DDR1, 1-(1H-indazole-5-carbonyl)-5'-methoxy-1'-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one, 1.790A, P212121, Rfree=23.8%

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