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BioLiP

PDB CCD ID: KYE
Number of entries in BioLiP: 4
Chemical formula: C20 H34 N10 O5
InChI: InChI=1S/C20H34N10O5/c21-11(19(33)34)4-7-29(6-3-1-2-5-25-20(23)24)8-12-14(31)15(32)18(35-12)30-10-28-13-16(22)26-9-27-17(13)30/h9-12,14-15,18,31-32H,1-8,21H2,(H,33,34)(H2,22,26,27)(H4,23,24,25)/t11-,12+,14+,15+,18+/m0/s1
InChIKey: GXIQEXLEUJCLEV-URQYDQELSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCCCCNC(=N)N)CCC(C(=O)O)N)O)O)N
CACTVS 3.385N[C@@H](CCN(CCCCCNC(N)=N)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 2.0.7[H]/N=C(/N)\NCCCCCN(CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.385N[CH](CCN(CCCCCNC(N)=N)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
Name:(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(5-carbamimidamidopentyl)amino]-2-azanyl-butanoic acid
ChEMBL: CHEMBL1199038
ZINC: ZINC000049070963
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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