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BioLiP

PDB CCD ID: KYH
Number of entries in BioLiP: 4
Chemical formula: C18 H32 N10 O3
InChI: InChI=1S/C18H32N10O3/c19-4-3-7-27(6-2-1-5-23-18(21)22)8-11-13(29)14(30)17(31-11)28-10-26-12-15(20)24-9-25-16(12)28/h9-11,13-14,17,29-30H,1-8,19H2,(H2,20,24,25)(H4,21,22,23)/t11-,13-,14-,17-/m1/s1
InChIKey: BKVNLNYAEXQZIR-LSCFUAHRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C(\N)/NCCCCN(CCCN)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.385NCCCN(CCCCNC(N)=N)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCCCNC(=N)N)CCCN)O)O)N
CACTVS 3.385NCCCN(CCCCNC(N)=N)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Name:1-[4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(3-azanylpropyl)amino]butyl]guanidine
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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