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BioLiP

PDB CCD ID: 4H6
Number of entries in BioLiP: 1
Chemical formula: C17 H20 N4 O2
InChI: InChI=1S/C17H20N4O2/c18-17(22)14-5-6-16(20-12-14)19-11-13-3-1-2-4-15(13)21-7-9-23-10-8-21/h1-6,12H,7-11H2,(H2,18,22)(H,19,20)
InChIKey: OCZBFCMTTLGFND-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=O)c1ccc(NCc2ccccc2N3CCOCC3)nc1
ACDLabs 12.01c2cc(CNc1ccc(cn1)C(N)=O)c(cc2)N3CCOCC3
OpenEye OEToolkits 1.9.2c1ccc(c(c1)CNc2ccc(cn2)C(=O)N)N3CCOCC3
Name:6-{[2-(morpholin-4-yl)benzyl]amino}pyridine-3-carboxamide
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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