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BioLiP

PDB CCD ID: HJ1
Number of entries in BioLiP: 1
Chemical formula: C11 H16 N2 O3
InChI: InChI=1S/C11H16N2O3/c12-5-3-11(16)13-6-4-8-1-2-9(14)10(15)7-8/h1-2,7,14-15H,3-6,12H2,(H,13,16)
InChIKey: KGZWXTYWZFMLSQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(c(cc1CCNC(=O)CCN)O)O
ACDLabs 12.01C(N)CC(NCCc1cc(c(cc1)O)O)=O
CACTVS 3.385NCCC(=O)NCCc1ccc(O)c(O)c1
Name:N-[2-(3,4-dihydroxyphenyl)ethyl]-beta-alaninamide;
beta-alanyl-dopamine
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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