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

W2T

Summary
Name:(3Z)-3-{[4-(2-chloroacetamido)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene}-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-2,3-dihydro-1H-indole-5-carboxamide
Formula:C26 H24 Cl F N4 O3
Formal charge:0
Formula weight:494.945 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(3Z)-3-{[4-(2-chloroacetamido)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene}-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-2,3-dihydro-1H-indole-5-carboxamide
OpenEye OEToolkits2.0.7(3~{Z})-3-[[4-(2-chloranylethanoylamino)-3,5-dimethyl-1~{H}-pyrrol-2-yl]methylidene]-~{N}-[(1~{R})-1-(4-fluorophenyl)ethyl]-2-oxidanylidene-1~{H}-indole-5-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Fc1ccc(cc1)C(C)NC(=O)c1cc\2c(cc1)NC(=O)C/2=C/c1[NH]c(C)c(NC(=O)CCl)c1C
InChIInChI1.06InChI=1S/C26H24ClFN4O3/c1-13-22(29-15(3)24(13)32-23(33)12-27)11-20-19-10-17(6-9-21(19)31-26(20)35)25(34)30-14(2)16-4-7-18(28)8-5-16/h4-11,14,29H,12H2,1-3H3,(H,30,34)(H,31,35)(H,32,33)/b20-11-/t14-/m1/s1
InChIKeyInChI1.06IDWBLFLYQVHAFH-LPKQHDGYSA-N
SMILES_CANONICALCACTVS3.385C[C@@H](NC(=O)c1ccc2NC(=O)C(=C\c3[nH]c(C)c(NC(=O)CCl)c3C)/c2c1)c4ccc(F)cc4
SMILESCACTVS3.385C[CH](NC(=O)c1ccc2NC(=O)C(=Cc3[nH]c(C)c(NC(=O)CCl)c3C)c2c1)c4ccc(F)cc4
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1c([nH]c(c1NC(=O)CCl)C)/C=C\2/c3cc(ccc3NC2=O)C(=O)N[C@H](C)c4ccc(cc4)F
SMILESOpenEye OEToolkits2.0.7Cc1c([nH]c(c1NC(=O)CCl)C)C=C2c3cc(ccc3NC2=O)C(=O)NC(C)c4ccc(cc4)F

222415

건을2024-07-10부터공개중

PDB statisticsPDBj update infoContact PDBjnumon