BioLiP

PDB

BioLiP

PDB CCD ID:

K4P

Number of entries in BioLiP:

Chemical formula:

C27 H23 B Cl F N2 O6 S

InChI:

InChI=1S/C27H23BClFN2O6S/c1-31-27(33)24-20-11-19(14-3-4-14)22(12-23(20)38-26(24)15-5-7-17(30)8-6-15)32(39(2,35)36)18-9-16-13-37-28(34)25(16)21(29)10-18/h5-12,14,34H,3-4,13H2,1-2H3,(H,31,33)

InChIKey:

ATSKNKMCQXHIRK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	B1(c2c(cc(cc2Cl)N(c3cc4c(cc3C5CC5)c(c(o4)c6ccc(cc6)F)C(=O)NC)S(=O)(=O)C)CO1)O
ACDLabs 12.01	CNC(=O)c4c(c1ccc(cc1)F)oc5cc(N(c3cc2COB(c2c(Cl)c3)O)S(C)(=O)=O)c(cc45)C6CC6
CACTVS 3.385	CNC(=O)c1c(oc2cc(N(c3cc(Cl)c4B(O)OCc4c3)[S](C)(=O)=O)c(cc12)C5CC5)c6ccc(F)cc6

Name:

6-[(7-chloro-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)(methylsulfonyl)amino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

ChEMBL:

CHEMBL4467259

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).