SEQ2FUN

BioLiP

PDB CCD ID: OS6
Number of entries in BioLiP: 9
Chemical formula: C21 H32 N8 O S
InChI: InChI=1S/C21H32N8OS/c1-2-3-6-29-11-17(26-27-29)5-4-7-31-13-16-10-28(12-18(16)30)9-15-8-23-20-19(15)24-14-25-21(20)22/h8,11,14,16,18,23,30H,2-7,9-10,12-13H2,1H3,(H2,22,24,25)/t16-,18+/m1/s1
InChIKey: RDPUFRZNTDIFPO-AEFFLSMTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCn1cc(nn1)CCCSC[C@H]2CN(C[C@@H]2O)Cc3c[nH]c4c3ncnc4N
CACTVS 3.385CCCCn1cc(CCCSC[CH]2CN(C[CH]2O)Cc3c[nH]c4c(N)ncnc34)nn1
CACTVS 3.385CCCCn1cc(CCCSC[C@H]2CN(C[C@@H]2O)Cc3c[nH]c4c(N)ncnc34)nn1
OpenEye OEToolkits 2.0.6CCCCn1cc(nn1)CCCSCC2CN(CC2O)Cc3c[nH]c4c3ncnc4N
ACDLabs 12.01OC1C(CN(C1)Cc3c2ncnc(N)c2nc3)CSCCCc4cn(nn4)CCCC
Name:(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-({[3-(1-butyl-1H-1,2,3-triazol-4-yl)propyl]sulfanyl}methyl)pyrrolidin-3-ol
ChEMBL: CHEMBL4450105
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).