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9C9

Summary
Name:2-[(3Z,6R)-6-[(2,6-dichlorophenyl)methyl]-3-(dimethylhydrazinylidene)-7-oxo-1,4-diazepan-1-yl]-N-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]acetamide
Formula:C26 H29 Cl2 N7 O2
Formal charge:0
Formula weight:542.46 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-[(3Z,6R)-6-[(2,6-dichlorophenyl)methyl]-3-(dimethylhydrazinylidene)-7-oxo-1,4-diazepan-1-yl]-N-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]acetamide
OpenEye OEToolkits2.0.62-[(3~{Z},6~{R})-6-[[2,6-bis(chloranyl)phenyl]methyl]-3-(dimethylhydrazinylidene)-7-oxidanylidene-1,4-diazepan-1-yl]-~{N}-[3-(1-methylpyrazol-4-yl)phenyl]ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C1(N(CC(/NCC1Cc2c(Cl)cccc2Cl)=N/N(C)C)CC(=O)Nc4cc(c3cnn(C)c3)ccc4)=O
InChIInChI1.03InChI=1S/C26H29Cl2N7O2/c1-33(2)32-24-15-35(26(37)18(12-29-24)11-21-22(27)8-5-9-23(21)28)16-25(36)31-20-7-4-6-17(10-20)19-13-30-34(3)14-19/h4-10,13-14,18H,11-12,15-16H2,1-3H3,(H,29,32)(H,31,36)/t18-/m1/s1
InChIKeyInChI1.03GKZIYEBJQVXMQL-GOSISDBHSA-N
SMILES_CANONICALCACTVS3.385CN(C)\N=C/1CN(CC(=O)Nc2cccc(c2)c3cnn(C)c3)C(=O)[C@@H](CN/1)Cc4c(Cl)cccc4Cl
SMILESCACTVS3.385CN(C)N=C1CN(CC(=O)Nc2cccc(c2)c3cnn(C)c3)C(=O)[CH](CN1)Cc4c(Cl)cccc4Cl
SMILES_CANONICALOpenEye OEToolkits2.0.6Cn1cc(cn1)c2cccc(c2)NC(=O)CN3C/C(=N/N(C)C)/NC[C@H](C3=O)Cc4c(cccc4Cl)Cl
SMILESOpenEye OEToolkits2.0.6Cn1cc(cn1)c2cccc(c2)NC(=O)CN3CC(=NN(C)C)NCC(C3=O)Cc4c(cccc4Cl)Cl

217705

PDB entries from 2024-03-27

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