SEQ2FUN

BioLiP

PDB CCD ID: A1IC3
Number of entries in BioLiP: 1
Chemical formula: C18 H28 N8 O7
InChI: InChI=1S/C18H28N8O7/c19-8(17(29)30)1-3-25(4-2-9(20)18(31)32)5-10-12(27)13(28)16(33-10)26-7-24-11-14(21)22-6-23-15(11)26/h6-10,12-13,16,27-28H,1-5,19-20H2,(H,29,30)(H,31,32)(H2,21,22,23)/t8-,9-,10-,12+,13+,16?/m0/s1
InChIKey: DTJNOPJPESXLEA-WONPEBRPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CN(CC[C@@H](C(=O)O)N)CC[C@@H](C(=O)O)N)O)O)N
CACTVS 3.385N[C@@H](CCN(CC[C@H](N)C(O)=O)C[C@@H]1O[C@@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCC(C(=O)O)N)CCC(C(=O)O)N)O)O)N
CACTVS 3.385N[CH](CCN(CC[CH](N)C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
Name:(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[(3~{S})-3-azanyl-4-oxidanyl-4-oxidanylidene-butyl]amino]-2-azanyl-butanoic acid
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).