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BioLiP

PDB CCD ID: UF9
Number of entries in BioLiP: 3
Chemical formula: C23 H25 N5 O5 S
InChI: InChI=1S/C23H25N5O5S/c24-15(23(31)32)8-9-34-11-16-18(29)19(30)22(33-16)28-10-14(7-6-13-4-2-1-3-5-13)17-20(25)26-12-27-21(17)28/h1-5,10,12,15-16,18-19,22,29-30H,8-9,11,24H2,(H,31,32)(H2,25,26,27)/t15-,16+,18+,19+,22+/m0/s1
InChIKey: ARBIWWNISHROOL-XVZIYINBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)C#Cc2cn(c3c2c(ncn3)N)C4C(C(C(O4)CSCCC(C(=O)O)N)O)O
CACTVS 3.385N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cc(C#Cc3ccccc3)c4c(N)ncnc24)C(O)=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)C#Cc2cn(c3c2c(ncn3)N)[C@H]4[C@@H]([C@@H]([C@H](O4)CSCC[C@@H](C(=O)O)N)O)O
CACTVS 3.385N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(C#Cc3ccccc3)c4c(N)ncnc24)C(O)=O
Name:(2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-[4-azanyl-5-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid
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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