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SummaryGeometryRelated PDB entries

A1AWR

Summary
Name:1-{(3S)-4-[(7M)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}quinazolin-4-yl]-3-methylpiperazin-1-yl}propan-1-one
Synonyms:divarasib, bound form
Formula:C29 H34 Cl F4 N7 O2
Formal charge:0
Formula weight:624.073 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.011-{(3S)-4-[(7M)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}quinazolin-4-yl]-3-methylpiperazin-1-yl}propan-1-one
OpenEye OEToolkits2.0.71-[(3~{S})-4-[7-[6-azanyl-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloranyl-8-fluoranyl-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methyl-piperazin-1-yl]propan-1-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CN1CCCC1COc1nc2c(F)c(c3nc(N)cc(C)c3C(F)(F)F)c(Cl)cc2c(n1)N1CCN(CC1C)C(=O)CC
InChIInChI1.06InChI=1S/C29H34ClF4N7O2/c1-5-21(42)40-9-10-41(16(3)13-40)27-18-12-19(30)22(26-23(29(32,33)34)15(2)11-20(35)36-26)24(31)25(18)37-28(38-27)43-14-17-7-6-8-39(17)4/h11-12,16-17H,5-10,13-14H2,1-4H3,(H2,35,36)/t16-,17-/m0/s1
InChIKeyInChI1.06QEAJZIRHKLXVLR-IRXDYDNUSA-N
SMILES_CANONICALCACTVS3.385CCC(=O)N1CCN([C@@H](C)C1)c2nc(OC[C@@H]3CCCN3C)nc4c(F)c(c(Cl)cc24)c5nc(N)cc(C)c5C(F)(F)F
SMILESCACTVS3.385CCC(=O)N1CCN([CH](C)C1)c2nc(OC[CH]3CCCN3C)nc4c(F)c(c(Cl)cc24)c5nc(N)cc(C)c5C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.7CCC(=O)N1CCN([C@H](C1)C)c2c3cc(c(c(c3nc(n2)OC[C@@H]4CCCN4C)F)c5c(c(cc(n5)N)C)C(F)(F)F)Cl
SMILESOpenEye OEToolkits2.0.7CCC(=O)N1CCN(C(C1)C)c2c3cc(c(c(c3nc(n2)OCC4CCCN4C)F)c5c(c(cc(n5)N)C)C(F)(F)F)Cl

250059

PDB entries from 2026-03-04

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