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BioLiP

PDB CCD ID: N3G
Number of entries in BioLiP: 1
Chemical formula: C19 H29 N9 O4 S2
InChI: InChI=1S/C19H29N9O4S2/c20-17-16-18(22-10-21-17)28(11-23-16)8-4-3-7-24-34(31,32)27-14(29)6-2-1-5-13-15-12(9-33-13)25-19(30)26-15/h10-13,15,24H,1-9H2,(H,27,29)(H2,20,21,22)(H2,25,26,30)/t12-,13-,15-/m0/s1
InChIKey: WPCYKZJXLXIRGW-YDHLFZDLSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c2nc1c(N)ncnc1n2CCCCNS(NC(CCCCC4C3NC(=O)NC3CS4)=O)(=O)=O
CACTVS 3.385Nc1ncnc2n(CCCCN[S](=O)(=O)NC(=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)cnc12
CACTVS 3.385Nc1ncnc2n(CCCCN[S](=O)(=O)NC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)cnc12
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)CCCCNS(=O)(=O)NC(=O)CCCC[C@H]3[C@@H]4[C@H](CS3)NC(=O)N4)N
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)CCCCNS(=O)(=O)NC(=O)CCCCC3C4C(CS3)NC(=O)N4)N
Name:N-{[4-(6-amino-9H-purin-9-yl)butyl]sulfamoyl}-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide
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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