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BioLiP

PDB CCD ID: 32G
Number of entries in BioLiP: 1
Chemical formula: C21 H30 N10 O S
InChI: InChI=1S/C21H30N10OS/c22-19-18-20(24-12-23-19)30(13-25-18)8-4-5-9-31-10-14(28-29-31)6-2-1-3-7-16-17-15(11-33-16)26-21(32)27-17/h10,12-13,15-17H,1-9,11H2,(H2,22,23,24)(H2,26,27,32)/t15-,16-,17-/m0/s1
InChIKey: GCOZLSRXMOWRSO-ULQDDVLXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1c(nnn1CCCCn2cnc3c2ncnc3N)CCCCCC4C5C(CS4)NC(=O)N5
OpenEye OEToolkits 1.7.6c1c(nnn1CCCCn2cnc3c2ncnc3N)CCCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5
CACTVS 3.370Nc1ncnc2n(CCCCn3cc(CCCCC[CH]4SC[CH]5NC(=O)N[CH]45)nn3)cnc12
ACDLabs 12.01O=C1NC2C(SCC2N1)CCCCCc3nnn(c3)CCCCn4c5ncnc(N)c5nc4
CACTVS 3.370Nc1ncnc2n(CCCCn3cc(CCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)nn3)cnc12
Name:(3aS,4S,6aR)-4-(5-{1-[4-(6-amino-9H-purin-9-yl)butyl]-1H-1,2,3-triazol-4-yl}pentyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one
ChEMBL: CHEMBL3701289
ZINC: ZINC000095920656
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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