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BioLiP

PDB CCD ID: OT6
Number of entries in BioLiP: 1
Chemical formula: C19 H21 Cl N4 O
InChI: InChI=1S/C19H21ClN4O/c1-13-4-5-22-10-17(13)24-18(25)8-14-6-15(20)9-16(7-14)23-12-19(2,3)11-21/h4-7,9-10,23H,8,12H2,1-3H3,(H,24,25)
InChIKey: UELOTNVORDVOMK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccncc1NC(=O)Cc2cc(cc(c2)Cl)NCC(C)(C)C#N
ACDLabs 12.01O=C(Nc1cnccc1C)Cc1cc(NCC(C)(C)C#N)cc(Cl)c1
CACTVS 3.385Cc1ccncc1NC(=O)Cc2cc(Cl)cc(NCC(C)(C)C#N)c2
Name:2-{3-chloro-5-[(2-cyano-2-methylpropyl)amino]phenyl}-N-(4-methylpyridin-3-yl)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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