BioLiP

PDB

BioLiP

PDB CCD ID:

Z31

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 1.7.0	C=CCNc1nc(c(s1)C(=O)c2ccc3ccccc3c2)N
ACDLabs 12.01	O=C(c1sc(nc1N)NC/C=C)c3cc2ccccc2cc3
CACTVS 3.370	Nc1nc(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, Lydia 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).