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BioLiP

PDB CCD ID: EP6
Number of entries in BioLiP: 1
Chemical formula: C30 H42 N8 O3
InChI: InChI=1S/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/t17-,19+,22-,25-,26-,29-/m1/s1
InChIKey: LXFOLMYKSYSZQS-LURJZOHASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)N(CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)C4CC(C4)CCc5[nH]c6ccc(cc6n5)C(C)(C)C
CACTVS 3.370CC(C)N(C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)[CH]4C[CH](CCc5[nH]c6ccc(cc6n5)C(C)(C)C)C4
OpenEye OEToolkits 1.7.6CC(C)N(C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)C4CC(C4)CCc5[nH]c6ccc(cc6n5)C(C)(C)C
CACTVS 3.370CC(C)N(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)[C@H]4C[C@@H](CCc5[nH]c6ccc(cc6n5)C(C)(C)C)C4
ACDLabs 12.01n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CN(C(C)C)C6CC(CCc5nc4cc(ccc4n5)C(C)(C)C)C6)N
Name:5'-[{cis-3-[2-(5-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl}(propan-2-yl)amino]-5'-deoxyadenosine
ChEMBL: CHEMBL3414626
DrugBank: DB12920
ZINC: ZINC000168212088
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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