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BioLiP

PDB CCD ID: 0JW
Number of entries in BioLiP: 0
Chemical formula: C10 H10 N2 O3
InChI: InChI=1S/C10H10N2O3/c11-5-7(10(12)15)3-6-1-2-8(13)9(14)4-6/h1-4,10,13-15H,12H2/b7-3+/t10-/m1/s1
InChIKey: WKXFZYHWQFFWHN-KFEJWOFMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(c(cc1C=C(C#N)C(N)O)O)O
CACTVS 3.370N[C@H](O)C(=C/c1ccc(O)c(O)c1)/C#N
OpenEye OEToolkits 1.7.6c1cc(c(cc1/C=C(\C#N)/[C@H](N)O)O)O
ACDLabs 12.01N#C/C(=C\c1cc(O)c(O)cc1)C(O)N
CACTVS 3.370N[CH](O)C(=Cc1ccc(O)c(O)c1)C#N
Name:(2E)-2-[(R)-amino(hydroxy)methyl]-3-(3,4-dihydroxyphenyl)prop-2-enenitrile
ZINC: ZINC000095921423
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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