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- ChemComp-P8O: (1~{S})-1'-[5-[2-(trifluoromethyl)pyridin-3-yl]sulfanyl-3~{H}-imi... -

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Basic information

EntryDatabase: PDB chemical components / ID: P8O
NameName: (1~{S})-1'-[5-[2-(trifluoromethyl)pyridin-3-yl]sulfanyl-3~{H}-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine

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Chemical information

Composition
Formula: C24H22F3N7S / Number of atoms: 57 / Formula weight: 497.539 / Formal charge: 0
Others

8b5y

Type: non-polymer / PDB classification: HETAIN / Three letter code: P8O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8B5Y
History
Create componentOct 3, 2022
Initial releaseJan 18, 2023
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385N[CH]1c2ccccc2CC13CCN(CC3)c4[nH]c5nc(Sc6cccnc6C(F)(F)F)cnc5n4
OpenEye OEToolkits 3.1.0.0c1ccc2c(c1)CC3(C2N)CCN(CC3)c4[nH]c5c(n4)ncc(n5)Sc6cccnc6C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385N[C@@H]1c2ccccc2CC13CCN(CC3)c4[nH]c5nc(Sc6cccnc6C(F)(F)F)cnc5n4
OpenEye OEToolkits 3.1.0.0c1ccc2c(c1)CC3([C@@H]2N)CCN(CC3)c4[nH]c5c(n4)ncc(n5)Sc6cccnc6C(F)(F)F

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InChI

InChI 1.06InChI=1S/C24H22F3N7S/c25-24(26,27)19-16(6-3-9-29-19)35-17-13-30-20-21(31-17)33-22(32-20)34-10-7-23(8-11-34)12-14-4-1-2-5-15(14)18(23)28/h1-6,9,13,18H,7-8,10-12,28H2,(H,30,31,32,33)/t18-/m1/s1

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InChIKey

InChI 1.06REEKVEYVOMDHAS-GOSISDBHSA-N

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PDB entries

Showing all 1 items

PDB-8b5y:
SHP2 in complex with allosteric imidazopyrazine inhibitor

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