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BioLiP

PDB CCD ID: ZX4
Number of entries in BioLiP: 1
Chemical formula: C25 H32 N10 O6 S
InChI: InChI=1S/C25H32N10O6S/c26-19-16-21(30-9-29-19)35(10-31-16)23-18(37)17(36)14(41-23)8-42-12-3-5-34(13(6-12)24(39)40)4-1-2-11-7-28-20-15(11)22(38)33-25(27)32-20/h7,9-10,12-14,17-18,23,36-37H,1-6,8H2,(H,39,40)(H2,26,29,30)(H4,27,28,32,33,38)/t12-,13-,14-,17-,18-,23-/m1/s1
InChIKey: AOZGSZXCWJDLPF-LVEUASCASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c(c2c([nH]1)N=C(NC2=O)N)CCCN3CC[C@H](C[C@@H]3C(=O)O)SC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O
ACDLabs 12.01O=C(O)C1CC(CCN1CCCc1c[NH]c2N=C(N)NC(=O)c21)SCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
OpenEye OEToolkits 2.0.7c1c(c2c([nH]1)N=C(NC2=O)N)CCCN3CCC(CC3C(=O)O)SCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O
CACTVS 3.385NC1=Nc2[nH]cc(CCCN3CC[CH](C[CH]3C(O)=O)SC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2C(=O)N1
CACTVS 3.385NC1=Nc2[nH]cc(CCCN3CC[C@H](C[C@@H]3C(O)=O)SC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2C(=O)N1
Name:5'-S-{(2R,4R)-1-[3-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]-2-carboxypiperidin-4-yl}-5'-thioadenosine
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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