SEQ2FUN

BioLiP

PDB CCD ID: A1IC7
Number of entries in BioLiP: 1
Chemical formula: C23 H32 N8 O5
InChI: InChI=1S/C23H32N8O5/c24-14(13-4-2-1-3-5-13)6-8-30(9-7-15(25)23(34)35)10-16-18(32)19(33)22(36-16)31-12-29-17-20(26)27-11-28-21(17)31/h1-5,11-12,14-16,18-19,22,32-33H,6-10,24-25H2,(H,34,35)(H2,26,27,28)/t14-,15-,16+,18+,19+,22+/m0/s1
InChIKey: WFYLGDBSFNZEJJ-FMLXRRIPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(CCN(CCC(C(=O)O)N)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N
CACTVS 3.385N[CH](CCN(CC[CH](N)c1ccccc1)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(O)=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@H](CCN(CC[C@@H](C(=O)O)N)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N
CACTVS 3.385N[C@@H](CCN(CC[C@H](N)c1ccccc1)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)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-3-phenyl-propyl]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).