SEQ2FUN

BioLiP

PDB CCD ID: WFS
Number of entries in BioLiP: 1
Chemical formula: C23 H22 Br N5 O4
InChI: InChI=1S/C23H22BrN5O4/c1-11-14-5-7-29(21(14)27-10-26-11)22-18(30)23(31)6-4-17(19(23)33-22)32-13-3-2-12-8-15(24)20(25)28-16(12)9-13/h2-3,5,7-10,17-19,22,30-31H,4,6H2,1H3,(H2,25,28)/t17-,18-,19+,22+,23-/m0/s1
InChIKey: IXRBJOUYPQNPBC-UYIBTEFRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c2ccn(c2ncn1)C3C(C4(CCC(C4O3)Oc5ccc6cc(c(nc6c5)N)Br)O)O
ACDLabs 12.01Nc6c(cc5ccc(OC1CCC2(C(O)C(OC12)n4c3c(c(ncn3)C)cc4)O)cc5n6)Br
CACTVS 3.385Cc1ncnc2n(ccc12)[C@@H]3O[C@@H]4[C@H](CC[C@]4(O)[C@H]3O)Oc5ccc6cc(Br)c(N)nc6c5
OpenEye OEToolkits 2.0.7Cc1c2ccn(c2ncn1)[C@H]3[C@@H]([C@]4(CC[C@@H]([C@H]4O3)Oc5ccc6cc(c(nc6c5)N)Br)O)O
CACTVS 3.385Cc1ncnc2n(ccc12)[CH]3O[CH]4[CH](CC[C]4(O)[CH]3O)Oc5ccc6cc(Br)c(N)nc6c5
Name:(2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)oxy]-2-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydro-3aH-cyclopenta[b]furan-3,3a-diol
ChEMBL: CHEMBL4868831
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).