SEQ2FUN

BioLiP

PDB CCD ID: WF9
Number of entries in BioLiP: 1
Chemical formula: C16 H26 N9 O8 P
InChI: InChI=1S/C16H26N9O8P/c17-12-9-13(22-5-21-12)25(6-23-9)14-11(27)10(26)8(33-14)4-32-34(30,31)24-7(15(28)29)2-1-3-20-16(18)19/h5-8,10-11,14,26-27H,1-4H2,(H,28,29)(H2,17,21,22)(H4,18,19,20)(H2,24,30,31)/t7-,8+,10+,11+,14+/m0/s1
InChIKey: AXUGFAXGFGAXFD-TWBCTODHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(NC(CCCNC(=N)N)C(=O)O)O)O)O)N
OpenEye OEToolkits 2.0.7[H]/N=C(/N)\NCCC[C@@H](C(=O)O)NP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
ACDLabs 12.01O=C(O)C(CCCNC(=N)N)NP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
CACTVS 3.385NC(=N)NCCC[C@H](N[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
CACTVS 3.385NC(=N)NCCC[CH](N[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
Name:(2S)-2-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]amino}-5-carbamimidamidopentanoic 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).