SEQ2FUN

BioLiP

PDB CCD ID: 6QB
Number of entries in BioLiP: 3
Chemical formula: C21 H18 Cl F N6 O2
InChI: InChI=1S/C21H18ClFN6O2/c1-28-19(5-8-25-28)27-21-24-7-4-17(26-21)13-6-9-29(20(31)11-13)18(12-30)14-2-3-15(22)16(23)10-14/h2-11,18,30H,12H2,1H3,(H,24,26,27)/t18-/m1/s1
InChIKey: RZUOCXOYPYGSKL-GOSISDBHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5Cn1c(ccn1)Nc2nccc(n2)C3=CC(=O)N(C=C3)C(CO)c4ccc(c(c4)F)Cl
CACTVS 3.385Cn1nccc1Nc2nccc(n2)C3=CC(=O)N(C=C3)[CH](CO)c4ccc(Cl)c(F)c4
OpenEye OEToolkits 2.0.5Cn1c(ccn1)Nc2nccc(n2)C3=CC(=O)N(C=C3)[C@H](CO)c4ccc(c(c4)F)Cl
CACTVS 3.385Cn1nccc1Nc2nccc(n2)C3=CC(=O)N(C=C3)[C@H](CO)c4ccc(Cl)c(F)c4
Name:1-[(1~{S})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-ethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one
ChEMBL: CHEMBL3544964
DrugBank: DB15281
ZINC: ZINC000144904566
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).