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SummaryGeometryRelated PDB entries

91G

Summary
Name:N~3~-[6-chloro-7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethyl-beta-alaninamide
Formula:C30 H33 Cl N6 O3
Formal charge:0
Formula weight:561.074 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N~3~-[6-chloro-7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethyl-beta-alaninamide
OpenEye OEToolkits2.0.63-[[6-chloranyl-7-(3-oxidanylnaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]amino]-~{N},~{N}-dimethyl-propanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01N1(CCN(CC1)C(CC)=O)c5c2c(cc(c(Cl)c2)c3cc(O)cc4c3cccc4)nc(NCCC(=O)N(C)C)n5
InChIInChI1.03InChI=1S/C30H33ClN6O3/c1-4-27(39)36-11-13-37(14-12-36)29-24-17-25(31)23(22-16-20(38)15-19-7-5-6-8-21(19)22)18-26(24)33-30(34-29)32-10-9-28(40)35(2)3/h5-8,15-18,38H,4,9-14H2,1-3H3,(H,32,33,34)
InChIKeyInChI1.03SOUWALPBQZASOK-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCC(=O)N1CCN(CC1)c2nc(NCCC(=O)N(C)C)nc3cc(c(Cl)cc23)c4cc(O)cc5ccccc45
SMILESCACTVS3.385CCC(=O)N1CCN(CC1)c2nc(NCCC(=O)N(C)C)nc3cc(c(Cl)cc23)c4cc(O)cc5ccccc45
SMILES_CANONICALOpenEye OEToolkits2.0.6CCC(=O)N1CCN(CC1)c2c3cc(c(cc3nc(n2)NCCC(=O)N(C)C)c4cc(cc5c4cccc5)O)Cl
SMILESOpenEye OEToolkits2.0.6CCC(=O)N1CCN(CC1)c2c3cc(c(cc3nc(n2)NCCC(=O)N(C)C)c4cc(cc5c4cccc5)O)Cl

218853

PDB entries from 2024-04-24

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