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BioLiP Library

PDB CCD ID: 44N
Number of entries in BioLiP: 2
Chemical formula: C21 H30 N8 O8 S2
InChI: InChI=1S/C21H30N8O8S2/c1-21(33)16(31)11(37-19(21)29-9-25-15-17(22)23-8-24-18(15)29)6-36-39(34,35)28-13(30)5-3-2-4-12-14-10(7-38-12)26-20(32)27-14/h8-12,14,16,19,31,33H,2-7H2,1H3,(H,28,30)(H2,22,23,24)(H2,26,27,32)/t10-,11+,12-,14-,16+,19+,21+/m0/s1
InChIKey: BGUXFAITPCEERX-BKJQVYKZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C]1(O)[CH](O)[CH](CO[S](=O)(=O)NC(=O)CCCC[CH]2SC[CH]3NC(=O)N[CH]23)O[CH]1n4cnc5c(N)ncnc45
CACTVS 3.385C[C@@]1(O)[C@H](O)[C@@H](CO[S](=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)O[C@H]1n4cnc5c(N)ncnc45
ACDLabs 12.01O=C1NC2C(SCC2N1)CCCCC(=O)NS(=O)(=O)OCC5OC(n3c4ncnc(N)c4nc3)C(O)(C)C5O
OpenEye OEToolkits 1.9.2C[C@]1([C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)COS(=O)(=O)NC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)O)O
OpenEye OEToolkits 1.9.2CC1(C(C(OC1n2cnc3c2ncnc3N)COS(=O)(=O)NC(=O)CCCCC4C5C(CS4)NC(=O)N5)O)O
Name:2'-C-methyl-5'-O-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)adenosine
ChEMBL: CHEMBL3614069
ZINC: ZINC000263620267
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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