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BioLiP

PDB CCD ID: WA2
Number of entries in BioLiP: 2
Chemical formula: C10 H15 N5 O
InChI: InChI=1S/C10H15N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h5-7,16H,2-4H2,1H3,(H2,11,12,13,14,15)/t7-/m1/s1
InChIKey: XXFACTAYGKKOQB-SSDOTTSWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC(CCNc1c2c(nc[nH]2)ncn1)CO
OpenEye OEToolkits 1.7.2C[C@H](CCNc1c2c(nc[nH]2)ncn1)CO
CACTVS 3.370C[CH](CO)CCNc1ncnc2nc[nH]c12
CACTVS 3.370C[C@@H](CO)CCNc1ncnc2nc[nH]c12
ACDLabs 12.01n1c(c2c(nc1)ncn2)NCCC(C)CO
Name:(2R)-2-methyl-4-(7H-purin-6-ylamino)butan-1-ol
ZINC: ZINC000000057292
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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