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BioLiP

PDB CCD ID: Z31
Number of entries in BioLiP: 1
Chemical formula: C17 H15 N3 O S
InChI: InChI=1S/C17H15N3OS/c1-2-9-19-17-20-16(18)15(22-17)14(21)13-8-7-11-5-3-4-6-12(11)10-13/h2-8,10H,1,9,18H2,(H,19,20)
InChIKey: NWVQKPQYUAHOFK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0C=CCNc1nc(c(s1)C(=O)c2ccc3ccccc3c2)N
ACDLabs 12.01O=C(c1sc(nc1N)NC/C=C)c3cc2ccccc2cc3
CACTVS 3.370Nc1nc(NCC=C)sc1C(=O)c2ccc3ccccc3c2
Name:[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](naphthalen-2-yl)methanone
ChEMBL: CHEMBL2377861
ZINC: ZINC000095920617
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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