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BioLiP

PDB CCD ID: CQ8
Number of entries in BioLiP: 1
Chemical formula: C18 H21 Cl N4 O2
InChI: InChI=1S/C18H21ClN4O2/c1-20-18(24)13-4-2-3-5-15(13)23-16-10-17(21-11-14(16)19)22-12-6-8-25-9-7-12/h2-5,10-12H,6-9H2,1H3,(H,20,24)(H2,21,22,23)
InChIKey: OYYNQAPQYQZOFQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CNC(=O)c1ccccc1Nc2cc(ncc2Cl)NC3CCOCC3
CACTVS 3.385CNC(=O)c1ccccc1Nc2cc(NC3CCOCC3)ncc2Cl
Name:2-[[5-chloranyl-2-(oxan-4-ylamino)pyridin-4-yl]amino]-N-methyl-benzamide
ChEMBL: CHEMBL3590115
ZINC: ZINC000230507624
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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