Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
SummaryGeometryRelated PDB entries

7ST

Summary
Name:N-[5-chloro-2-(morpholin-4-yl)pyridin-4-yl]-2-{5-(3-cyano-4-hydroxy-5-methylphenyl)-3-[3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl]-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide
Formula:C32 H28 Cl N9 O4
Formal charge:0
Formula weight:638.076 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-[5-chloro-2-(morpholin-4-yl)pyridin-4-yl]-2-{5-(3-cyano-4-hydroxy-5-methylphenyl)-3-[3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl]-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide
OpenEye OEToolkits2.0.7~{N}-(5-chloranyl-2-morpholin-4-yl-pyridin-4-yl)-2-[5-(3-cyano-5-methyl-4-oxidanyl-phenyl)-3-[3-(1-methylpyrazol-4-yl)prop-2-ynyl]-4-oxidanylidene-pyrrolo[2,3-d]pyrimidin-7-yl]ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01N#Cc1cc(cc(C)c1O)c1cn(CC(=O)Nc2cc(ncc2Cl)N2CCOCC2)c2N=CN(CC#Cc3cn(C)nc3)C(=O)c12
InChIInChI1.03InChI=1S/C32H28ClN9O4/c1-20-10-22(11-23(13-34)30(20)44)24-17-42(18-28(43)38-26-12-27(35-15-25(26)33)40-6-8-46-9-7-40)31-29(24)32(45)41(19-36-31)5-3-4-21-14-37-39(2)16-21/h10-12,14-17,19,44H,5-9,18H2,1-2H3,(H,35,38,43)
InChIKeyInChI1.03GOJWPRIJLIIWBN-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cn1cc(cn1)C#CCN2C=Nc3n(CC(=O)Nc4cc(ncc4Cl)N5CCOCC5)cc(c6cc(C)c(O)c(c6)C#N)c3C2=O
SMILESCACTVS3.385Cn1cc(cn1)C#CCN2C=Nc3n(CC(=O)Nc4cc(ncc4Cl)N5CCOCC5)cc(c6cc(C)c(O)c(c6)C#N)c3C2=O
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1cc(cc(c1O)C#N)c2cn(c3c2C(=O)N(C=N3)CC#Cc4cnn(c4)C)CC(=O)Nc5cc(ncc5Cl)N6CCOCC6
SMILESOpenEye OEToolkits2.0.7Cc1cc(cc(c1O)C#N)c2cn(c3c2C(=O)N(C=N3)CC#Cc4cnn(c4)C)CC(=O)Nc5cc(ncc5Cl)N6CCOCC6

223532

PDB entries from 2024-08-07

PDB statisticsPDBj update infoContact PDBjnumon