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BioLiP

PDB CCD ID: 4QO
Number of entries in BioLiP: 1
Chemical formula: C22 H26 Cl N3 O2
InChI: InChI=1S/C22H26ClN3O2/c1-14(2)15-8-7-9-16(12-15)22(3,4)25-21(28)24-17-10-11-19(23)18(13-17)20(27)26(5)6/h7-13H,1H2,2-6H3,(H2,24,25,28)
InChIKey: ORLSJKGKUHETDK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)C(=O)N(C)C)Cl
CACTVS 3.385CN(C)C(=O)c1cc(NC(=O)NC(C)(C)c2cccc(c2)C(C)=C)ccc1Cl
ACDLabs 12.01c2c(NC(NC(C)(C)c1cc(ccc1)/C(C)=C)=O)cc(C(=O)N(C)C)c(c2)Cl
Name:2-chloro-N,N-dimethyl-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]benzamide
ChEMBL: CHEMBL2178656
ZINC: ZINC000095574620
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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