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SummaryGeometryRelated PDB entries

A1AL3

Summary
Name:(furan-2-yl)[4-({(5P)-5-(1H-indazol-4-yl)-2-[3-(morpholin-4-yl)propoxy]phenyl}methyl)piperazin-1-yl]methanone
Formula:C30 H35 N5 O4
Formal charge:0
Formula weight:529.63 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(furan-2-yl)[4-({(5P)-5-(1H-indazol-4-yl)-2-[3-(morpholin-4-yl)propoxy]phenyl}methyl)piperazin-1-yl]methanone
OpenEye OEToolkits2.0.7furan-2-yl-[4-[[5-(1~{H}-indazol-4-yl)-2-(3-morpholin-4-ylpropoxy)phenyl]methyl]piperazin-1-yl]methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(c1ccco1)N1CCN(CC1)Cc1cc(ccc1OCCCN1CCOCC1)c1cccc2[NH]ncc21
InChIInChI1.06InChI=1S/C30H35N5O4/c36-30(29-6-2-16-39-29)35-12-10-34(11-13-35)22-24-20-23(25-4-1-5-27-26(25)21-31-32-27)7-8-28(24)38-17-3-9-33-14-18-37-19-15-33/h1-2,4-8,16,20-21H,3,9-15,17-19,22H2,(H,31,32)
InChIKeyInChI1.06SAFWOFNFKMPJAO-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385O=C(N1CCN(CC1)Cc2cc(ccc2OCCCN3CCOCC3)c4cccc5[nH]ncc45)c6occc6
SMILESCACTVS3.385O=C(N1CCN(CC1)Cc2cc(ccc2OCCCN3CCOCC3)c4cccc5[nH]ncc45)c6occc6
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(c2cn[nH]c2c1)c3ccc(c(c3)CN4CCN(CC4)C(=O)c5ccco5)OCCCN6CCOCC6
SMILESOpenEye OEToolkits2.0.7c1cc(c2cn[nH]c2c1)c3ccc(c(c3)CN4CCN(CC4)C(=O)c5ccco5)OCCCN6CCOCC6

246704

PDB entries from 2025-12-24

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