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BioLiP

PDB CCD ID: PT6
Number of entries in BioLiP: 14
Chemical formula: C19 H20 N2 O2 S
InChI: InChI=1S/C19H20N2O2S/c1-14-15(4-2-6-18(14)20)13-21-9-7-16(12-19(21)22)23-10-8-17-5-3-11-24-17/h2-7,9,11-12H,8,10,13,20H2,1H3
InChIKey: YCLREGRRHGLOAK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(cccc1N)CN2C=CC(=CC2=O)OCCc3cccs3
ACDLabs 12.01O=C2C=C(OCCc1sccc1)C=CN2Cc3cccc(N)c3C
CACTVS 3.385Cc1c(N)cccc1CN2C=CC(=CC2=O)OCCc3sccc3
Name:1-(3-amino-2-methylbenzyl)-4-[2-(thiophen-2-yl)ethoxy]pyridin-2(1H)-one
ChEMBL: CHEMBL488937
DrugBank: DB12347
ZINC: ZINC000016696900
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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