SEQ2FUN

BioLiP

PDB CCD ID: A1IZ2
Number of entries in BioLiP: 5
Chemical formula: C33 H41 N9 O7
InChI: InChI=1S/C33H41N9O7/c34-28-25-29(39-19-38-28)42(20-40-25)30-27(44)26(43)24(49-30)14-8-16-37-32(35)36-15-7-13-23(31(45)47-17-21-9-3-1-4-10-21)41-33(46)48-18-22-11-5-2-6-12-22/h1-6,9-12,19-20,23-24,26-27,30,43-44H,7-8,13-18H2,(H,41,46)(H2,34,38,39)(H3,35,36,37)/t23-,24+,26+,27+,30+/m0/s1
InChIKey: PJQUMOMSXLCGOK-CCJJPLMQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)COC(=O)C(CCCNC(=N)NCCCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)NC(=O)OCc5ccccc5
OpenEye OEToolkits 2.0.7[H]/N=C(\NCCC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)/NCCC[C@@H](C(=O)OCc4ccccc4)NC(=O)OCc5ccccc5
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CCCNC(=N)NCCC[CH](NC(=O)OCc4ccccc4)C(=O)OCc5ccccc5)[CH](O)[CH]3O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CCCNC(=N)NCCC[C@H](NC(=O)OCc4ccccc4)C(=O)OCc5ccccc5)[C@@H](O)[C@H]3O
Name:(phenylmethyl) (2S)-5-[[N-[3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]propyl]carbamimidoyl]amino]-2-(phenylmethoxycarbonylamino)pentanoate
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).