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BioLiP

PDB CCD ID: LTE
Number of entries in BioLiP: 0
Chemical formula: C18 H29 N9 O5
InChI: InChI=1S/C18H29N9O5/c19-9(17(30)31)3-1-5-22-18(21)23-6-2-4-10-12(28)13(29)16(32-10)27-8-26-11-14(20)24-7-25-15(11)27/h7-10,12-13,16,28-29H,1-6,19H2,(H,30,31)(H2,20,24,25)(H3,21,22,23)/t9-,10+,12+,13+,16+/m0/s1
InChIKey: BMAYSUQGGXYXQD-UOYPZJKHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[CH](CCCNC(=N)NCCC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
CACTVS 3.385N[C@@H](CCCNC(=N)NCCC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CCCNC(=N)NCCCC(C(=O)O)N)O)O)N
OpenEye OEToolkits 2.0.7[H]/N=C(/NCCC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)\NCCC[C@@H](C(=O)O)N
Name:1-[3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]propyl]-3-[(4~{S})-4-azanyl-5-oxidanylidene-pentyl]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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