SEQ2FUN

BioLiP

PDB CCD ID: A1AZ4
Number of entries in BioLiP: 4
Chemical formula: C22 H27 Cl F N5 O3
InChI: InChI=1S/C22H27ClFN5O3/c1-11(2)29-16-8-12(7-14(24)19(16)27-20(29)22(3,4)31)18-13(23)9-25-21(28-18)26-15-5-6-32-10-17(15)30/h7-9,11,15,17,30-31H,5-6,10H2,1-4H3,(H,25,26,28)/t15-,17-/m1/s1
InChIKey: QYJLBHRAPDJOSO-NVXWUHKLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)n1c2cc(cc(c2nc1C(C)(C)O)F)c3c(cnc(n3)NC4CCOCC4O)Cl
CACTVS 3.385CC(C)n1c2cc(cc(F)c2nc1C(C)(C)O)c3nc(N[C@@H]4CCOC[C@H]4O)ncc3Cl
CACTVS 3.385CC(C)n1c2cc(cc(F)c2nc1C(C)(C)O)c3nc(N[CH]4CCOC[CH]4O)ncc3Cl
OpenEye OEToolkits 2.0.7CC(C)n1c2cc(cc(c2nc1C(C)(C)O)F)c3c(cnc(n3)N[C@@H]4CCOC[C@H]4O)Cl
ACDLabs 12.01OC1COCCC1Nc1nc(c2cc(F)c3nc(n(C(C)C)c3c2)C(C)(C)O)c(Cl)cn1
Name:Atirmociclib
ChEMBL: CHEMBL5187755
DrugBank: DB21733
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).