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SummaryGeometryRelated PDB entries

A1BL7

Summary
Name:(2-[4-(pyrimidine-4-carbonyl)piperazin-1-yl]-4-{[4-(trifluoromethyl)phenyl]carbamoyl}pyrimidin-5-yl)acetic acid
Formula:C23 H20 F3 N7 O4
Formal charge:0
Formula weight:515.445 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52(2-[4-(pyrimidine-4-carbonyl)piperazin-1-yl]-4-{[4-(trifluoromethyl)phenyl]carbamoyl}pyrimidin-5-yl)acetic acid
OpenEye OEToolkits3.1.0.02-[2-(4-pyrimidin-4-ylcarbonylpiperazin-1-yl)-4-[[4-(trifluoromethyl)phenyl]carbamoyl]pyrimidin-5-yl]ethanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52O=C(c1ccncn1)N1CCN(CC1)c1nc(C(=O)Nc2ccc(cc2)C(F)(F)F)c(CC(=O)O)cn1
InChIInChI1.06InChI=1S/C23H20F3N7O4/c24-23(25,26)15-1-3-16(4-2-15)30-20(36)19-14(11-18(34)35)12-28-22(31-19)33-9-7-32(8-10-33)21(37)17-5-6-27-13-29-17/h1-6,12-13H,7-11H2,(H,30,36)(H,34,35)
InChIKeyInChI1.06JBOZOIPBSRMMEE-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OC(=O)Cc1cnc(nc1C(=O)Nc2ccc(cc2)C(F)(F)F)N3CCN(CC3)C(=O)c4ccncn4
SMILESCACTVS3.385OC(=O)Cc1cnc(nc1C(=O)Nc2ccc(cc2)C(F)(F)F)N3CCN(CC3)C(=O)c4ccncn4
SMILES_CANONICALOpenEye OEToolkits3.1.0.0c1cc(ccc1C(F)(F)F)NC(=O)c2c(cnc(n2)N3CCN(CC3)C(=O)c4ccncn4)CC(=O)O
SMILESOpenEye OEToolkits3.1.0.0c1cc(ccc1C(F)(F)F)NC(=O)c2c(cnc(n2)N3CCN(CC3)C(=O)c4ccncn4)CC(=O)O

250835

PDB entries from 2026-03-18

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