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BioLiP

PDB CCD ID: UEM
Number of entries in BioLiP: 2
Chemical formula: C27 H27 N5 O5 S
InChI: InChI=1S/C27H27N5O5S/c28-19(27(35)36)10-11-38-13-20-22(33)23(34)26(37-20)32-12-17(21-24(29)30-14-31-25(21)32)9-8-16-6-3-5-15-4-1-2-7-18(15)16/h1-7,12,14,19-20,22-23,26,33-34H,10-11,13,28H2,(H,35,36)(H2,29,30,31)/t19-,20+,22+,23+,26+/m0/s1
InChIKey: DUHQEPMMBOHBMU-CIPJCTFPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(C#Cc3cccc4ccccc34)c5c(N)ncnc25)C(O)=O
CACTVS 3.385N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cc(C#Cc3cccc4ccccc34)c5c(N)ncnc25)C(O)=O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cccc2C#Cc3cn(c4c3c(ncn4)N)C5C(C(C(O5)CSCCC(C(=O)O)N)O)O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cccc2C#Cc3cn(c4c3c(ncn4)N)[C@H]5[C@@H]([C@@H]([C@H](O5)CSCC[C@@H](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-naphthalen-1-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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