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BioLiP

PDB CCD ID: E9W
Number of entries in BioLiP: 1
Chemical formula: C15 H18 N9 O4 S
InChI: InChI=1S/C15H17N9O4S/c1-2-3-18-8(25)5-29-15-22-9-12(16)19-6-20-13(9)24(15)14-11(27)10(26)7(28-14)4-21-23-17/h1,6-7,10-11,14,17,26-27H,3-5H2,(H2-,16,18,19,20,25)/p+1/t7-,10-,11-,14-/m1/s1
InChIKey: JLTMRFGYLXJIRU-FRJWGUMJSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C#CCNC(=O)CSc1nc2c(ncnc2n1C3C(C(C(O3)CN=[N+]=N)O)O)N
CACTVS 3.385Nc1ncnc2n([CH]3O[CH](CN=[N+]=N)[CH](O)[CH]3O)c(SCC(=O)NCC#C)nc12
CACTVS 3.385Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=N)[C@@H](O)[C@H]3O)c(SCC(=O)NCC#C)nc12
OpenEye OEToolkits 2.0.6C#CCNC(=O)CSc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CN=[N+]=N)O)O)N
Name:azanylidene-[[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[2-oxidanylidene-2-(prop-2-ynylamino)ethyl]sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino]azanium
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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