SEQ2FUN

BioLiP

PDB CCD ID: YT2
Number of entries in BioLiP: 2
Chemical formula: C28 H32 N8 O
InChI: InChI=1S/C28H32N8O/c1-17(37)22-26(35-14-10-28(11-15-35)16-18-6-2-3-7-19(18)24(28)29)32-25-23(31-22)27(34-33-25)36-13-5-8-20-21(36)9-4-12-30-20/h2-4,6-7,9,12,17,24,37H,5,8,10-11,13-16,29H2,1H3,(H,32,33,34)/t17-,24+/m0/s1
InChIKey: JSFQOTHYMBHCNB-BXKMTCNYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H](c1c(nc2c(n1)c(n[nH]2)N3CCCc4c3cccn4)N5CCC6(CC5)Cc7ccccc7[C@H]6N)O
CACTVS 3.385C[C@H](O)c1nc2c([nH]nc2N3CCCc4ncccc34)nc1N5CCC6(CC5)Cc7ccccc7[C@H]6N
OpenEye OEToolkits 2.0.7CC(c1c(nc2c(n1)c(n[nH]2)N3CCCc4c3cccn4)N5CCC6(CC5)Cc7ccccc7C6N)O
CACTVS 3.385C[CH](O)c1nc2c([nH]nc2N3CCCc4ncccc34)nc1N5CCC6(CC5)Cc7ccccc7[CH]6N
ACDLabs 12.01NC1c2ccccc2CC21CCN(CC2)c1nc2[NH]nc(c2nc1C(C)O)N1CCCc2ncccc21
Name:(1S)-1-{6-[(1S)-1-amino-1,3-dihydrospiro[indene-2,4'-piperidin]-1'-yl]-3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-5-yl}ethan-1-ol
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).