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BioLiP

PDB CCD ID: 3US
Number of entries in BioLiP: 1
Chemical formula: C33 H51 N9 O5
InChI: InChI=1S/C33H51N9O5/c1-21(2)41(17-9-16-36-32(46)40-24-12-10-23(11-13-24)33(4,5)6)18-25-27(44)28(45)31(47-25)42-20-39-26-29(37-19-38-30(26)42)35-15-8-7-14-34-22(3)43/h10-13,19-21,25,27-28,31,44-45H,7-9,14-18H2,1-6H3,(H,34,43)(H,35,37,38)(H2,36,40,46)/t25-,27-,28-,31-/m1/s1
InChIKey: UMDWALJSYFZDHM-QWOIFIOOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4NCCCCNC(=O)C)O)O
OpenEye OEToolkits 1.9.2CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)CC2C(C(C(O2)n3cnc4c3ncnc4NCCCCNC(=O)C)O)O
CACTVS 3.385CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(NCCCCNC(C)=O)ncnc34
CACTVS 3.385CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(NCCCCNC(C)=O)ncnc34
ACDLabs 12.01O=C(NCCCCNc4ncnc1c4ncn1C2OC(C(O)C2O)CN(C(C)C)CCCNC(=O)Nc3ccc(cc3)C(C)(C)C)C
Name:N-[4-(acetylamino)butyl]-5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5'-deoxyadenosine
ZINC: ZINC000219224223
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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