SEQ2FUN

BioLiP

PDB CCD ID: A1LV6
Number of entries in BioLiP: 2
Chemical formula: C26 H30 N8 O3
InChI: InChI=1S/C26H30N8O3/c1-15-17(10-33-13-21(35)22(14-33)37-3)11-34(31-15)23-6-7-27-26(30-23)29-18-8-19-20(24(36)16-4-5-16)12-32(2)25(19)28-9-18/h6-9,11-12,16,21-22,35H,4-5,10,13-14H2,1-3H3,(H,27,29,30)/t21-,22+/m0/s1
InChIKey: XJLACMXDBBMNAD-FCHUYYIVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(cn(n1)c2ccnc(n2)Nc3cc4c(cn(c4nc3)C)C(=O)C5CC5)CN6C[C@@H]([C@@H](C6)OC)O
OpenEye OEToolkits 2.0.7Cc1c(cn(n1)c2ccnc(n2)Nc3cc4c(cn(c4nc3)C)C(=O)C5CC5)CN6CC(C(C6)OC)O
CACTVS 3.385CO[CH]1CN(C[CH]1O)Cc2cn(nc2C)c3ccnc(Nc4cnc5n(C)cc(C(=O)C6CC6)c5c4)n3
CACTVS 3.385CO[C@@H]1CN(C[C@@H]1O)Cc2cn(nc2C)c3ccnc(Nc4cnc5n(C)cc(C(=O)C6CC6)c5c4)n3
Name:cyclopropyl-[5-[[4-[4-[[(3~{R},4~{S})-3-methoxy-4-oxidanyl-pyrrolidin-1-yl]methyl]-3-methyl-pyrazol-1-yl]pyrimidin-2-yl]amino]-1-methyl-pyrrolo[2,3-b]pyridin-3-yl]methanone
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).