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BioLiP Library

PDB CCD ID: AAP
Number of entries in BioLiP: 2
Chemical formula: C17 H16 Cl2 N2 O2
InChI: InChI=1S/C17H16Cl2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23)/t16-/m0/s1
InChIKey: CJPLEFFCVDQQFZ-INIZCTEOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(=O)c1ccc(C)cc1N[CH](C(N)=O)c2c(Cl)cccc2Cl
OpenEye OEToolkits 1.5.0Cc1ccc(c(c1)NC(c2c(cccc2Cl)Cl)C(=O)N)C(=O)C
ACDLabs 10.04Clc1cccc(Cl)c1C(Nc2cc(ccc2C(=O)C)C)C(=O)N
OpenEye OEToolkits 1.5.0Cc1ccc(c(c1)N[C@@H](c2c(cccc2Cl)Cl)C(=O)N)C(=O)C
CACTVS 3.341CC(=O)c1ccc(C)cc1N[C@H](C(N)=O)c2c(Cl)cccc2Cl
Name:ALPHA-(2,6-DICHLOROPHENYL)-ALPHA-(2-ACETYL-5-METHYLANILINO)ACETAMIDE
ChEMBL: CHEMBL1230770
DrugBank: DB07332
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)(download the PDF file).
  • 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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