BioLiP

PDB

BioLiP

PDB CCD ID:

1UG

Number of entries in BioLiP:

Chemical formula:

C20 H14 N4 O S

InChI:

InChI=1S/C20H14N4OS/c21-20-23-18-17(19(25)24-20)16-13(22-18)8-4-10-15(16)26-14-9-3-6-11-5-1-2-7-12(11)14/h1-10H,(H4,21,22,23,24,25)

InChIKey:

NSASWBYEPOLHJW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)cccc2Sc3cccc4c3c5c([nH]4)N=C(NC5=O)N
CACTVS 3.385	NC1=Nc2[nH]c3cccc(Sc4cccc5ccccc45)c3c2C(=O)N1
ACDLabs 12.01	O=C4c5c3c(Sc2c1ccccc1ccc2)cccc3nc5N=C(N)N4

Name:

2-Amino-5-(1-naphthylsulfanyl)-3,9-dihydro-4H-pyrimido[4,5-b]indol-4-one

ChEMBL:

CHEMBL3099581

ZINC:

ZINC000098208031

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).