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BioLiP Library

PDB CCD ID: A66
Number of entries in BioLiP: 0
Chemical formula: C15 H24 N8 O3
InChI: InChI=1S/C15H24N8O3/c16-4-2-1-3-10(15(25)26)23(6-5-17)11(24)7-22-9-21-12-13(18)19-8-20-14(12)22/h8-10H,1-7,16-17H2,(H,25,26)(H2,18,19,20)/t10-/m1/s1
InChIKey: PQFIWSOJMDUDKF-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N(C(=O)Cn1c2ncnc(c2nc1)N)CCN)CCCCN
CACTVS 3.341NCCCC[CH](N(CCN)C(=O)Cn1cnc2c(N)ncnc12)C(O)=O
CACTVS 3.341NCCCC[C@@H](N(CCN)C(=O)Cn1cnc2c(N)ncnc12)C(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)CC(=O)N(CCN)[C@H](CCCCN)C(=O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)CC(=O)N(CCN)C(CCCCN)C(=O)O)N
Name:2-AMINOETHYLLYSINE-CARBONYLMETHYLENE-ADENINE
ZINC: ZINC000033821175
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)(download the PDF file).
  • 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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