BioLiP

PDB

BioLiP

PDB CCD ID:

9VY

Number of entries in BioLiP:

Chemical formula:

C32 H24 F2 N4 O5 S

InChI:

InChI=1S/C32H24F2N4O5S/c1-35-32(39)29-21-13-20(25(37(2)44(3,40)41)15-28(21)43-31(29)17-7-9-18(33)10-8-17)23-11-12-27-30(36-23)26-14-19-22(34)5-4-6-24(19)38(26)16-42-27/h4-15H,16H2,1-3H3,(H,35,39)

InChIKey:

GOHCXBUFLQKEIO-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	n4c2c(OCn3c1cccc(c1cc23)F)ccc4c7cc6c(C(NC)=O)c(c5ccc(cc5)F)oc6cc7N(C)S(C)(=O)=O
OpenEye OEToolkits 2.0.6	CNC(=O)c1c2cc(c(cc2oc1c3ccc(cc3)F)N(C)S(=O)(=O)C)c4ccc5c(n4)-c6cc7c(n6CO5)cccc7F
CACTVS 3.385	CNC(=O)c1c(oc2cc(N(C)[S](C)(=O)=O)c(cc12)c3ccc4OCn5c6cccc(F)c6cc5c4n3)c7ccc(F)cc7

Name:

2-(4-fluorophenyl)-5-(11-fluoro-6H-pyrido[2',3':5,6][1,3]oxazino[3,4-a]indol-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

ChEMBL:

CHEMBL3931672

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).