SEQ2FUN

BioLiP

PDB CCD ID: K8N
Number of entries in BioLiP: 1
Chemical formula: C22 H23 Br N6 O2
InChI: InChI=1S/C22H23BrN6O2/c23-15-8-12-3-1-11(7-16(12)28-21(15)25)2-4-13-9-17(19(31)18(13)30)29-6-5-14-20(24)26-10-27-22(14)29/h1,3,5-8,10,13,17-19,30-31H,2,4,9H2,(H2,25,28)(H2,24,26,27)/t13-,17+,18+,19-/m0/s1
InChIKey: DBSMLQTUDJVICQ-CJODITQLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2cc(c(nc2cc1CCC3CC(C(C3O)O)n4ccc5c4ncnc5N)N)Br
OpenEye OEToolkits 2.0.7c1cc2cc(c(nc2cc1CC[C@H]3C[C@H]([C@@H]([C@@H]3O)O)n4ccc5c4ncnc5N)N)Br
CACTVS 3.385Nc1nc2cc(CC[C@H]3C[C@H]([C@H](O)[C@@H]3O)n4ccc5c(N)ncnc45)ccc2cc1Br
CACTVS 3.385Nc1nc2cc(CC[CH]3C[CH]([CH](O)[CH]3O)n4ccc5c(N)ncnc45)ccc2cc1Br
Name:(1~{S},2~{R},3~{S},5~{R})-3-[2-(2-azanyl-3-bromanyl-quinolin-7-yl)ethyl]-5-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)cyclop entane-1,2-diol;
JNJ45031882
ChEMBL: CHEMBL4249337
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).