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BioLiP Library

PDB CCD ID: BYA
Number of entries in BioLiP: 1
Chemical formula: C10 H11 N O3
InChI: InChI=1S/C10H11NO3/c12-9(13)6-7-11-10(14)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)
InChIKey: CWXYHOHYCJXYFQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=O)NCCC(=O)O
CACTVS 3.341OC(=O)CCNC(=O)c1ccccc1
ACDLabs 10.04O=C(NCCC(=O)O)c1ccccc1
Name:N-(phenylcarbonyl)-beta-alanine
ChEMBL: CHEMBL1231530
ZINC: ZINC000000012614
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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