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BioLiP

PDB CCD ID: 5AG
Number of entries in BioLiP: 8
Chemical formula: C22 H23 N9 O4 S
InChI: InChI=1S/C22H23N9O4S/c1-2-12-4-3-5-13(8-12)6-7-25-15(32)10-36-22-29-16-19(23)26-11-27-20(16)31(22)21-18(34)17(33)14(35-21)9-28-30-24/h1,3-5,8,11,14,17-18,21,33-34H,6-7,9-10H2,(H,25,32)(H2,23,26,27)/t14-,17-,18-,21-/m1/s1
InChIKey: HEZMFPGXYOAFRQ-HAXDFEGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2C#Cc1cccc(c1)CCNC(=O)CSc2nc3c(ncnc3n2[C@H]4[C@@H]([C@@H]([C@H](O4)CN=[N+]=[N-])O)O)N
CACTVS 3.385Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O)c(SCC(=O)NCCc4cccc(c4)C#C)nc12
OpenEye OEToolkits 1.9.2C#Cc1cccc(c1)CCNC(=O)CSc2nc3c(ncnc3n2C4C(C(C(O4)CN=[N+]=[N-])O)O)N
CACTVS 3.385Nc1ncnc2n([CH]3O[CH](CN=[N+]=[N-])[CH](O)[CH]3O)c(SCC(=O)NCCc4cccc(c4)C#C)nc12
ACDLabs 12.01c4nc3n(C1C(C(O)C(O1)CN=[N+]=[N-])O)c(SCC(NCCc2cc(C#C)ccc2)=O)nc3c(n4)N
Name:5'-azido-5'-deoxy-8-[(2-{[2-(3-ethynylphenyl)ethyl]amino}-2-oxoethyl)sulfanyl]adenosine
ChEMBL: CHEMBL3883576
ZINC: ZINC000584904780
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).
  • 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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