BioLiP

PDB

BioLiP

PDB CCD ID:

OU6

Number of entries in BioLiP:

Chemical formula:

C24 H25 N5 O5 S

InChI:

InChI=1S/C24H25N5O5S/c1-15-7-16-9-18(11-25)27-24(16)22(8-15)35(31,32)28(2)12-23(30)26-17-3-4-20-21(10-17)34-6-5-29(20)19-13-33-14-19/h3-4,7-10,19,27H,5-6,12-14H2,1-2H3,(H,26,30)

InChIKey:

LICCSNABLLQTEJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc2cc([nH]c2c(c1)S(=O)(=O)N(C)CC(=O)Nc3ccc4c(c3)OCCN4C5COC5)C#N
ACDLabs 12.01	Cc1cc(c2[NH]c(C#N)cc2c1)S(=O)(=O)N(C)CC(=O)Nc1cc2OCCN(C3COC3)c2cc1
CACTVS 3.385	CN(CC(=O)Nc1ccc2N(CCOc2c1)C3COC3)[S](=O)(=O)c4cc(C)cc5cc([nH]c45)C#N

Name:

N~2~-(2-cyano-5-methyl-1H-indole-7-sulfonyl)-N~2~-methyl-N-[4-(oxetan-3-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]glycinamide

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).