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BioLiP

PDB CCD ID: ZD2
Number of entries in BioLiP: 4
Chemical formula: C9 H11 N5 O3
InChI: InChI=1S/C9H11N5O3/c10-7-6-8(12-3-11-7)14(4-13-6)2-1-5(15)9(16)17/h3-5,15H,1-2H2,(H,16,17)(H2,10,11,12)/t5-/m0/s1
InChIKey: NWPWVFAEENVVJM-YFKPBYRVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(CC[CH](O)C(O)=O)cnc12
CACTVS 3.385Nc1ncnc2n(CC[C@H](O)C(O)=O)cnc12
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(cn2)CCC(C(=O)O)O)N
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(cn2)CC[C@@H](C(=O)O)O)N
ACDLabs 12.01O=C(O)C(CCn2c1ncnc(c1nc2)N)O
Name:(2S)-4-(6-amino-9H-purin-9-yl)-2-hydroxybutanoic acid
ZINC: ZINC000015203321
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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