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BioLiP

PDB CCD ID: 9C9
Number of entries in BioLiP: 1
Chemical formula: C26 H29 Cl2 N7 O2
InChI: InChI=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
InChIKey: GKZIYEBJQVXMQL-GOSISDBHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)\N=C/1CN(CC(=O)Nc2cccc(c2)c3cnn(C)c3)C(=O)[C@@H](CN/1)Cc4c(Cl)cccc4Cl
CACTVS 3.385CN(C)N=C1CN(CC(=O)Nc2cccc(c2)c3cnn(C)c3)C(=O)[CH](CN1)Cc4c(Cl)cccc4Cl
OpenEye OEToolkits 2.0.6Cn1cc(cn1)c2cccc(c2)NC(=O)CN3CC(=NN(C)C)NCC(C3=O)Cc4c(cccc4Cl)Cl
OpenEye OEToolkits 2.0.6Cn1cc(cn1)c2cccc(c2)NC(=O)CN3C/C(=N/N(C)C)/NC[C@H](C3=O)Cc4c(cccc4Cl)Cl
ACDLabs 12.01C1(N(CC(/NCC1Cc2c(Cl)cccc2Cl)=N/N(C)C)CC(=O)Nc4cc(c3cnn(C)c3)ccc4)=O
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
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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