SEQ2FUN

BioLiP

PDB CCD ID: A1A3G
Number of entries in BioLiP: 1
Chemical formula: C24 H30 N7 O9 P
InChI: InChI=1S/C24H30N7O9P/c25-21-20-22(28-11-27-21)31(12-29-20)19-9-17(32)18(39-19)10-38-41(36,37)40-14-5-3-13(4-6-14)8-16(24(34)35)30-23(33)15-2-1-7-26-15/h3-6,11-12,15-19,26,32H,1-2,7-10H2,(H,30,33)(H,34,35)(H,36,37)(H2,25,27,28)
InChIKey: FVPBNOZKHKXLRZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1C[C@H](C(=O)O)NC(=O)[C@@H]2CCCN2)OP(=O)(O)OC[C@H]3[C@H](C[C@H](O3)n4cnc5c4ncnc5N)O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(=O)Oc4ccc(C[CH](NC(=O)[CH]5CCCN5)C(O)=O)cc4)O3
OpenEye OEToolkits 2.0.7c1cc(ccc1CC(C(=O)O)NC(=O)C2CCCN2)OP(=O)(O)OCC3C(CC(O3)n4cnc5c4ncnc5N)O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3C[C@H](O)[C@H](CO[P](O)(=O)Oc4ccc(C[C@@H](NC(=O)[C@@H]5CCCN5)C(O)=O)cc4)O3
ACDLabs 14.52O=C(O)C(NC(=O)C1CCCN1)Cc1ccc(cc1)OP(=O)(O)OCC1OC(CC1O)n1cnc2c(N)ncnc21
Name:(2R)-3-(4-{[(S)-{[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}phenyl)-2-{[(2R)-pyrrolidine-2-carbonyl]amino}propanoic acid (non-preferred name)
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).