BioLiP

PDB

BioLiP

PDB CCD ID:

AE7

Number of entries in BioLiP:

Chemical formula:

C19 H15 N3 O3 S

InChI:

InChI=1S/C19H15N3O3S/c1-10-15(16-11-6-2-3-7-12(11)18(24)25-16)17(23)22(21-10)19-20-13-8-4-5-9-14(13)26-19/h2-9,16,20,23,26H,1H3/t16-/m1/s1

InChIKey:

LVLUTBWXLVGTPI-MRXNPFEDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1nn(c(O)c1[CH]2OC(=O)c3ccccc23)C4=[SH]c5ccccc5N4
ACDLabs 12.01	n2c1ccccc1sc2n3c(O)c(c(n3)C)C4OC(=O)c5c4cccc5
OpenEye OEToolkits 2.0.6	Cc1c(c(n(n1)C2=Sc3ccccc3N2)O)C4c5ccccc5C(=O)O4
OpenEye OEToolkits 2.0.6	Cc1c(c(n(n1)C2=Sc3ccccc3N2)O)[C@H]4c5ccccc5C(=O)O4
CACTVS 3.385	Cc1nn(c(O)c1[C@@H]2OC(=O)c3ccccc23)C4=[SH]c5ccccc5N4

Name:

(3R)-3-[1-(3H-1lambda~4~,3-benzothiazol-2-yl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]-2-benzofuran-1(3H)-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).