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BioLiP

PDB CCD ID: I1K
Number of entries in BioLiP: 1
Chemical formula: C29 H43 N11 O4
InChI: InChI=1S/C29H43N11O4/c30-25-22-26(36-17-35-25)40(18-37-22)27-24(42)23(41)21(44-27)16-39(13-6-11-32-28(31)38-20-9-4-5-10-20)14-12-33-29(43)34-15-19-7-2-1-3-8-19/h1-3,7-8,17-18,20-21,23-24,27,41-42H,4-6,9-16H2,(H2,30,35,36)(H3,31,32,38)(H2,33,34,43)/t21-,23-,24-,27-/m1/s1
InChIKey: BGNWKEZAKOEUDI-VBHAUSMQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C(\NCCCN(CCNC(=O)NCc1ccccc1)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)/NC5CCCC5
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN(CCCNC(=N)NC4CCCC4)CCNC(=O)NCc5ccccc5)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNC(=O)NCCN(CCCNC(=N)NC2CCCC2)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CN(CCCNC(=N)NC4CCCC4)CCNC(=O)NCc5ccccc5)[CH](O)[CH]3O
ACDLabs 12.01N=C(NC1CCCC1)NCCCN(CCNC(=O)NCc1ccccc1)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O
Name:5'-{[2-(benzylcarbamamido)ethyl][3-(N'-cyclopentylcarbamimidamido)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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