Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

7YS

Summary
Name:(10R)-7-amino-11-chloro-12-fluoro-1-(2-hydroxyethyl)-3,10,16-trimethyl-16,17-dihydro-1H-8,4-(azeno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one
Formula:C21 H22 Cl F N6 O3
Formal charge:0
Formula weight:460.889 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(10R)-7-amino-11-chloro-12-fluoro-1-(2-hydroxyethyl)-3,10,16-trimethyl-16,17-dihydro-1H-8,4-(azeno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01n2cc3c1c(nn(CCO)c1CN(C)C(c4c(C(Oc(c2N)n3)C)c(c(cc4)F)Cl)=O)C
InChIInChI1.03InChI=1S/C21H22ClFN6O3/c1-10-16-14-8-25-19(24)20(26-14)32-11(2)17-12(4-5-13(23)18(17)22)21(31)28(3)9-15(16)29(27-10)6-7-30/h4-5,8,11,30H,6-7,9H2,1-3H3,(H2,24,25)/t11-/m1/s1
InChIKeyInChI1.03VFRJEYJOQSRCNK-LLVKDONJSA-N
SMILES_CANONICALCACTVS3.385C[C@H]1Oc2nc(cnc2N)c3c(C)nn(CCO)c3CN(C)C(=O)c4ccc(F)c(Cl)c14
SMILESCACTVS3.385C[CH]1Oc2nc(cnc2N)c3c(C)nn(CCO)c3CN(C)C(=O)c4ccc(F)c(Cl)c14
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1c-2c(n(n1)CCO)CN(C(=O)c3ccc(c(c3[C@H](Oc4c(ncc2n4)N)C)Cl)F)C
SMILESOpenEye OEToolkits2.0.6Cc1c-2c(n(n1)CCO)CN(C(=O)c3ccc(c(c3C(Oc4c(ncc2n4)N)C)Cl)F)C

218853

PDB entries from 2024-04-24

PDB statisticsPDBj update infoContact PDBjnumon