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SummaryGeometryRelated PDB entries

A1JS2

Summary
Name:[7-fluoranyl-1-[(3~{R})-1-(2-morpholin-4-ylethyl)piperidin-3-yl]-5,5-bis(oxidanylidene)-4~{H}-thiochromeno[4,3-c]pyrazol-3-yl]-morpholin-4-yl-methanone
Formula:C26 H34 F N5 O5 S
Formal charge:0
Formula weight:547.642 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7[7-fluoranyl-1-[(3~{R})-1-(2-morpholin-4-ylethyl)piperidin-3-yl]-5,5-bis(oxidanylidene)-4~{H}-thiochromeno[4,3-c]pyrazol-3-yl]-morpholin-4-yl-methanone

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C26H34FN5O5S/c27-19-3-4-21-23(16-19)38(34,35)18-22-24(26(33)31-10-14-37-15-11-31)28-32(25(21)22)20-2-1-5-30(17-20)7-6-29-8-12-36-13-9-29/h3-4,16,20H,1-2,5-15,17-18H2/t20-/m1/s1
InChIKeyInChI1.06AVPAAQMVQVGYGP-HXUWFJFHSA-N
SMILES_CANONICALCACTVS3.385Fc1ccc2c(c1)[S](=O)(=O)Cc3c(nn([C@@H]4CCCN(CCN5CCOCC5)C4)c23)C(=O)N6CCOCC6
SMILESCACTVS3.385Fc1ccc2c(c1)[S](=O)(=O)Cc3c(nn([CH]4CCCN(CCN5CCOCC5)C4)c23)C(=O)N6CCOCC6
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc-2c(cc1F)S(=O)(=O)Cc3c2n(nc3C(=O)N4CCOCC4)[C@@H]5CCCN(C5)CCN6CCOCC6
SMILESOpenEye OEToolkits2.0.7c1cc-2c(cc1F)S(=O)(=O)Cc3c2n(nc3C(=O)N4CCOCC4)C5CCCN(C5)CCN6CCOCC6

257179

PDB entries from 2026-07-29

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