BioLiP

PDB

BioLiP

PDB CCD ID:

I0R

Number of entries in BioLiP:

Chemical formula:

C16 H14 N4 O2 S

InChI:

InChI=1S/C16H14N4O2S/c1-9-18-15-14(23-9)12-7-17-20(16(22)13(12)19(15)2)8-10-3-5-11(21)6-4-10/h3-7,21H,8H2,1-2H3

InChIKey:

NQVFGWFRBBZGQE-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Oc1ccc(cc1)CN1N=Cc2c(C1=O)n(C)c1nc(C)sc12
OpenEye OEToolkits 2.0.7	Cc1nc2c(s1)c3c(n2C)C(=O)N(N=C3)Cc4ccc(cc4)O
CACTVS 3.385	Cn1c2nc(C)sc2c3C=NN(Cc4ccc(O)cc4)C(=O)c13

Name:

6-[(4-hydroxyphenyl)methyl]-2,4-dimethyl-4,6-dihydro-5H-[1,3]thiazolo[5',4':4,5]pyrrolo[2,3-d]pyridazin-5-one

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).