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BioLiP

PDB CCD ID: GWU
Number of entries in BioLiP: 1
Chemical formula: C23 H33 N9 O4
InChI: InChI=1S/C23H33N9O4/c24-7-4-9-31(10-8-26-23(35)27-11-15-5-2-1-3-6-15)12-16-18(33)19(34)22(36-16)32-14-30-17-20(25)28-13-29-21(17)32/h1-3,5-6,13-14,16,18-19,22,33-34H,4,7-12,24H2,(H2,25,28,29)(H2,26,27,35)/t16-,18-,19-,22-/m1/s1
InChIKey: XDYSZBVLXUKRDP-WGQQHEPDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNC(=O)NCCN(CCCN)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
CACTVS 3.385NCCCN(CCNC(=O)NCc1ccccc1)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34
CACTVS 3.385NCCCN(CCNC(=O)NCc1ccccc1)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNC(=O)NCCN(CCCN)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
ACDLabs 12.01NCCCN(CCNC(=O)NCc1ccccc1)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O
Name:5'-{(3-aminopropyl)[2-(benzylcarbamamido)ethyl]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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