BioLiP

PDB

BioLiP

PDB CCD ID:

UJ3

Number of entries in BioLiP:

Chemical formula:

C22 H22 F N3 O3

InChI:

InChI=1S/C22H22FN3O3/c1-11(2)19(20-12(3)17-9-14(23)4-7-18(17)29-20)26-22(28)25-15-5-6-16-13(8-15)10-24-21(16)27/h4-9,11,19H,10H2,1-3H3,(H,24,27)(H2,25,26,28)/t19-/m0/s1

InChIKey:

LZUITSLTUCNJFS-IBGZPJMESA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)[C@H](NC(=O)Nc1ccc2C(=O)NCc2c1)c3oc4ccc(F)cc4c3C
OpenEye OEToolkits 2.0.7	Cc1c2cc(ccc2oc1C(C(C)C)NC(=O)Nc3ccc4c(c3)CNC4=O)F
OpenEye OEToolkits 2.0.7	Cc1c2cc(ccc2oc1[C@H](C(C)C)NC(=O)Nc3ccc4c(c3)CNC4=O)F
CACTVS 3.385	CC(C)[CH](NC(=O)Nc1ccc2C(=O)NCc2c1)c3oc4ccc(F)cc4c3C

Name:

1-[(1S)-1-(5-fluoranyl-3-methyl-1-benzofuran-2-yl)-2-methyl-propyl]-3-(1-oxidanylidene-2,3-dihydroisoindol-5-yl)urea;
SCHEMBL24756013

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).