SEQ2FUN

BioLiP

PDB CCD ID: A1CIF
Number of entries in BioLiP: 3
Chemical formula: C21 H26 F2 N6 O3 S
InChI: InChI=1S/C21H26F2N6O3S/c1-11(2)29-12(3)25-20-14(22)7-13(8-17(20)29)19-15(23)9-24-21(27-19)26-16-5-6-28(10-18(16)30)33(4,31)32/h7-9,11,16,18,30H,5-6,10H2,1-4H3,(H,24,26,27)/t16-,18-/m1/s1
InChIKey: UKVZKVRVVNTCMR-SJLPKXTDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cc1nc2c(n1C(C)C)cc(cc2F)c3c(cnc(n3)NC4CCN(CC4O)S(=O)(=O)C)F
CACTVS 3.385CC(C)n1c(C)nc2c(F)cc(cc12)c3nc(N[C@@H]4CCN(C[C@H]4O)[S](C)(=O)=O)ncc3F
CACTVS 3.385CC(C)n1c(C)nc2c(F)cc(cc12)c3nc(N[CH]4CCN(C[CH]4O)[S](C)(=O)=O)ncc3F
OpenEye OEToolkits 3.1.0.0Cc1nc2c(n1C(C)C)cc(cc2F)c3c(cnc(n3)N[C@@H]4CCN(C[C@H]4O)S(=O)(=O)C)F
ACDLabs 14.52OC1CN(CCC1Nc1nc(c2cc(F)c3nc(C)n(C(C)C)c3c2)c(F)cn1)S(=O)(C)=O
Name:(3R,4R)-4-({(4M)-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-1,3-benzimidazol-6-yl]pyrimidin-2-yl}amino)-1-(methanesulfonyl)piperidin-3-ol
ChEMBL: CHEMBL5799855
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).