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BioLiP

PDB CCD ID: U87
Number of entries in BioLiP: 1
Chemical formula: C26 H34 Cl2 N8 O5
InChI: InChI=1S/C26H34Cl2N8O5/c27-16-4-3-14-13(8-31-9-15(14)19(16)28)2-1-6-35(7-5-17(29)26(39)40)10-18-21(37)22(38)25(41-18)36-12-34-20-23(30)32-11-33-24(20)36/h3-4,11-13,17-18,21-22,25,31,37-38H,1-2,5-10,29H2,(H,39,40)(H2,30,32,33)/t13-,17-,18+,21+,22+,25+/m0/s1
InChIKey: LJUSEDZPCVZRMF-RYHYOYCJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(c2c1C(CNC2)CCCN(CCC(C(=O)O)N)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)Cl)Cl
CACTVS 3.385N[CH](CCN(CCC[CH]1CNCc2c(Cl)c(Cl)ccc12)C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C(O)=O
ACDLabs 12.01C(=O)(O)C(N)CCN(CCCC1c2c(CNC1)c(c(cc2)Cl)Cl)CC3C(C(C(O3)n5c4ncnc(c4nc5)N)O)O
OpenEye OEToolkits 2.0.7c1cc(c(c2c1[C@H](CNC2)CCCN(CC[C@@H](C(=O)O)N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)Cl)Cl
CACTVS 3.385N[C@@H](CCN(CCC[C@H]1CNCc2c(Cl)c(Cl)ccc12)C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C(O)=O
Name:5'-([(3S)-3-amino-3-carboxypropyl]{3-[(4R)-7,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]propyl}amino)-5'-deoxyadenosine
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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