SEQ2FUN

BioLiP

PDB CCD ID: JGZ
Number of entries in BioLiP: 1
Chemical formula: C24 H26 N6 O3 S
InChI: InChI=1S/C24H26N6O3S/c1-16-13-18(15-25)14-17(2)23(16)33-22-7-10-27-24(29-22)28-19-8-11-30(12-9-19)20-3-5-21(6-4-20)34(26,31)32/h3-7,10,13-14,19H,8-9,11-12H2,1-2H3,(H2,26,31,32)(H,27,28,29)
InChIKey: GZMNOTZGPCNHSP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1cc(cc(c1Oc2ccnc(n2)NC3CCN(CC3)c4ccc(cc4)S(=O)(=O)N)C)C#N
CACTVS 3.370Cc1cc(cc(C)c1Oc2ccnc(NC3CCN(CC3)c4ccc(cc4)[S](N)(=O)=O)n2)C#N
ACDLabs 12.01N#Cc4cc(c(Oc1nc(ncc1)NC3CCN(c2ccc(cc2)S(=O)(=O)N)CC3)c(c4)C)C
Name:4-(4-{[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)benzenesulfonamide
ChEMBL: CHEMBL1233738
ZINC: ZINC000058660934
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).