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BioLiP

PDB CCD ID: ZYN
Number of entries in BioLiP: 1
Chemical formula: C21 H23 Cl F N3 O4
InChI: InChI=1S/C21H23ClFN3O4/c1-11(2)26-17(20(29)24(3)4)13-7-8-25(19(28)16(13)18(27)21(26)30)10-12-5-6-15(23)14(22)9-12/h5-6,9,11,27H,7-8,10H2,1-4H3
InChIKey: HFCJYZIWLQSWGP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(C)N1C(=O)C(=C2C(=O)N(CCC2=C1C(=O)N(C)C)Cc3ccc(F)c(Cl)c3)O
ACDLabs 12.01Fc1ccc(cc1Cl)CN3C(=O)C2=C(O)C(=O)N(C(=C2CC3)C(=O)N(C)C)C(C)C
OpenEye OEToolkits 1.7.0CC(C)N1C(=C2CCN(C(=O)C2=C(C1=O)O)Cc3ccc(c(c3)Cl)F)C(=O)N(C)C
Name:6-(3-chloro-4-fluorobenzyl)-4-hydroxy-N,N-dimethyl-2-(1-methylethyl)-3,5-dioxo-2,3,5,6,7,8-hexahydro-2,6-naphthyridine-1-carboxamide
ChEMBL: CHEMBL1237000
ZINC: ZINC000034086839
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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