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BioLiP Library

PDB CCD ID: UGR
Number of entries in BioLiP: 2
Chemical formula: C26 H26 N6 O5 S
InChI: InChI=1S/C26H26N6O5S/c27-17(26(35)36)7-8-38-12-19-21(33)22(34)25(37-19)32-11-16(20-23(28)30-13-31-24(20)32)6-5-14-9-15-3-1-2-4-18(15)29-10-14/h1-4,9-11,13,17,19,21-22,25,33-34H,7-8,12,27H2,(H,35,36)(H2,28,30,31)/t17-,19+,21+,22+,25+/m0/s1
InChIKey: SPMFBZXXQBXKFX-LUOSIZPJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cc(cn2)C#Cc3cn(c4c3c(ncn4)N)[C@H]5[C@@H]([C@@H]([C@H](O5)CSCC[C@@H](C(=O)O)N)O)O
CACTVS 3.385N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cc(C#Cc3cnc4ccccc4c3)c5c(N)ncnc25)C(O)=O
CACTVS 3.385N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(C#Cc3cnc4ccccc4c3)c5c(N)ncnc25)C(O)=O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cc(cn2)C#Cc3cn(c4c3c(ncn4)N)C5C(C(C(O5)CSCCC(C(=O)O)N)O)O
Name:(2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-[4-azanyl-5-(2-quinolin-3-ylethynyl)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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