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BioLiP

PDB CCD ID: YOP
Number of entries in BioLiP: 0
Chemical formula: C8 H12 N2 O2
InChI: InChI=1S/C8H12N2O2/c9-7(5-11)4-6-2-1-3-10-8(6)12/h1-3,7,11H,4-5,9H2,(H,10,12)/t7-/m0/s1
InChIKey: QZSOIZRKOUQRHW-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C1=CNC(=O)C(=C1)C[C@@H](CO)N
CACTVS 3.385N[C@H](CO)CC1=CC=CNC1=O
ACDLabs 12.01O=C1NC=CC=C1CC(N)CO
OpenEye OEToolkits 2.0.7C1=CNC(=O)C(=C1)CC(CO)N
CACTVS 3.385N[CH](CO)CC1=CC=CNC1=O
Name:3-[(2S)-2-amino-3-hydroxypropyl]pyridin-2(5H)-one
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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