SEQ2FUN

BioLiP

PDB CCD ID: P2J
Number of entries in BioLiP: 0
Chemical formula: C19 H31 N7 O5
InChI: InChI=1S/C19H31N7O5/c1-2-3-4-6-25(7-5-11(20)19(29)30)8-12-14(27)15(28)18(31-12)26-10-24-13-16(21)22-9-23-17(13)26/h9-12,14-15,18,27-28H,2-8,20H2,1H3,(H,29,30)(H2,21,22,23)/t11-,12-,14-,15+,18-/m0/s1
InChIKey: IZQBBTVZUZUZGN-VQYVRKMMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCN(CCC(C(=O)O)N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
OpenEye OEToolkits 2.0.7CCCCCN(CC[C@@H](C(=O)O)N)C[C@H]1[C@@H]([C@H]([C@H](O1)n2cnc3c2ncnc3N)O)O
ACDLabs 12.01c2nc(N)c3ncn(C1OC(C(O)C1O)CN(CCC(C(O)=O)N)CCCCC)c3n2
CACTVS 3.385CCCCCN(CC[C@H](N)C(O)=O)C[C@@H]1O[C@@H]([C@H](O)[C@H]1O)n2cnc3c(N)ncnc23
CACTVS 3.385CCCCCN(CC[CH](N)C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
Name:9-(5-{[(3S)-3-amino-3-carboxypropyl](pentyl)amino}-5-deoxy-beta-L-arabinofuranosyl)-9H-purin-6-amine
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).