SEQ2FUN

BioLiP

PDB CCD ID: A1I1H
Number of entries in BioLiP: 4
Chemical formula: C34 H43 N9 O7
InChI: InChI=1S/C34H43N9O7/c1-36-33(38-17-9-15-25-27(44)28(45)31(50-25)43-21-41-26-29(35)39-20-40-30(26)43)37-16-8-14-24(32(46)48-18-22-10-4-2-5-11-22)42-34(47)49-19-23-12-6-3-7-13-23/h2-7,10-13,20-21,24-25,27-28,31,44-45H,8-9,14-19H2,1H3,(H,42,47)(H2,35,39,40)(H2,36,37,38)/t24-,25+,27+,28+,31+/m0/s1
InChIKey: TWEZBUNLIURFOM-CYZHESPZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN/C(=N/CCC[C@@H](C(=O)OCc1ccccc1)NC(=O)OCc2ccccc2)/NCCC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O
CACTVS 3.385CNC(NCCC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)=NCCC[CH](NC(=O)OCc4ccccc4)C(=O)OCc5ccccc5
OpenEye OEToolkits 2.0.7CNC(=NCCCC(C(=O)OCc1ccccc1)NC(=O)OCc2ccccc2)NCCCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O
CACTVS 3.385CNC(NCCC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)=NCCC[C@H](NC(=O)OCc4ccccc4)C(=O)OCc5ccccc5
Name:(phenylmethyl) (2S)-5-[(Z)-[[3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]propylamino]-(methylamino)methylidene]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).