SEQ2FUN

BioLiP

PDB CCD ID: XFB
Number of entries in BioLiP: 2
Chemical formula: C25 H27 N7 O3
InChI: InChI=1S/C25H27N7O3/c1-15-17(10-31-12-19(33)14-35-31)11-32(29-15)23-7-8-26-25(28-23)27-18-5-6-22-20(9-18)21(13-30(22)2)24(34)16-3-4-16/h5-9,11,13,16,19,33H,3-4,10,12,14H2,1-2H3,(H,26,27,28)/t19-/m0/s1
InChIKey: YCZUBLQESBVOSH-IBGZPJMESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(cn(n1)c2ccnc(n2)Nc3ccc4c(c3)c(cn4C)C(=O)C5CC5)CN6CC(CO6)O
OpenEye OEToolkits 2.0.7Cc1c(cn(n1)c2ccnc(n2)Nc3ccc4c(c3)c(cn4C)C(=O)C5CC5)CN6C[C@@H](CO6)O
CACTVS 3.385Cn1cc(C(=O)C2CC2)c3cc(Nc4nccc(n4)n5cc(CN6C[CH](O)CO6)c(C)n5)ccc13
CACTVS 3.385Cn1cc(C(=O)C2CC2)c3cc(Nc4nccc(n4)n5cc(CN6C[C@H](O)CO6)c(C)n5)ccc13
Name:SKI-O-592;
cyclopropyl-[1-methyl-5-[[4-[3-methyl-4-[[(4S)-4-oxidanyl-1,2-oxazolidin-2-yl]methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]indol-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).