SEQ2FUN

BioLiP

PDB CCD ID: I0B
Number of entries in BioLiP: 1
Chemical formula: C30 H38 Br N11 O4
InChI: InChI=1S/C30H38BrN11O4/c31-20-8-4-9-21(14-20)40-29(33)34-10-5-12-41(13-11-35-30(45)36-15-19-6-2-1-3-7-19)16-22-24(43)25(44)28(46-22)42-18-39-23-26(32)37-17-38-27(23)42/h1-4,6-9,14,17-18,22,24-25,28,43-44H,5,10-13,15-16H2,(H2,32,37,38)(H3,33,34,40)(H2,35,36,45)/t22-,24-,25-,28-/m1/s1
InChIKey: GYMQWYWYFKTHMW-ZYWWQZICSA-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)\Nc5cccc(c5)Br
ACDLabs 12.01Brc1cccc(c1)NC(=N)NCCCN(CCNC(=O)NCc1ccccc1)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN(CCCNC(=N)Nc4cccc(Br)c4)CCNC(=O)NCc5ccccc5)[C@@H](O)[C@H]3O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CN(CCCNC(=N)Nc4cccc(Br)c4)CCNC(=O)NCc5ccccc5)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNC(=O)NCCN(CCCNC(=N)Nc2cccc(c2)Br)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O
Name:5'-([2-(benzylcarbamamido)ethyl]{3-[N'-(3-bromophenyl)carbamimidamido]propyl}amino)-5'-deoxyadenosine
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).