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BioLiP

PDB CCD ID: 328
Number of entries in BioLiP: 2
Chemical formula: C19 H20 N4 O2
InChI: InChI=1S/C19H20N4O2/c1-25-17-6-9-21-18(12-17)22-16-7-10-23(11-8-16)19(24)15-4-2-14(13-20)3-5-15/h2-6,9,12,16H,7-8,10-11H2,1H3,(H,21,22)
InChIKey: SZUVGMCKKLJAFX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1ccnc(c1)NC2CCN(CC2)C(=O)c3ccc(cc3)C#N
ACDLabs 10.04O=C(c1ccc(C#N)cc1)N3CCC(Nc2nccc(OC)c2)CC3
CACTVS 3.341COc1ccnc(NC2CCN(CC2)C(=O)c3ccc(cc3)C#N)c1
Name:4-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carbonyl)benzonitrile
ChEMBL: CHEMBL114500
DrugBank: DB07002
ZINC: ZINC000003820258
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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