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BioLiP

PDB CCD ID: 36Q
Number of entries in BioLiP: 2
Chemical formula: C14 H15 N5 O
InChI: InChI=1S/C14H15N5O/c20-7-11(6-10-4-2-1-3-5-10)19-14-12-13(16-8-15-12)17-9-18-14/h1-5,8-9,11,20H,6-7H2,(H2,15,16,17,18,19)/t11-/m0/s1
InChIKey: KOHQRNQTKFJUQF-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC(CO)Nc2c3c([nH]cn3)ncn2
OpenEye OEToolkits 1.7.6c1ccc(cc1)C[C@@H](CO)Nc2c3c([nH]cn3)ncn2
ACDLabs 12.01n2c1c(ncn1)c(nc2)NC(Cc3ccccc3)CO
CACTVS 3.385OC[CH](Cc1ccccc1)Nc2ncnc3[nH]cnc23
CACTVS 3.385OC[C@H](Cc1ccccc1)Nc2ncnc3[nH]cnc23
Name:(2S)-3-phenyl-2-(9H-purin-6-ylamino)propan-1-ol
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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