BioLiP

PDB

BioLiP

PDB CCD ID:

19B

Number of entries in BioLiP:

Chemical formula:

C30 H32 N4 O3

InChI:

InChI=1S/C30H32N4O3/c1-20-5-6-23(30(35)32-24-3-2-4-25(19-24)34-13-15-36-16-14-34)17-27(20)22-7-8-26-28(18-22)37-33-29(26)21-9-11-31-12-10-21/h2-8,17-19,21,31H,9-16H2,1H3,(H,32,35)

InChIKey:

UVUGBBNUQBSROH-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(c4ccc(c(c2ccc1c(noc1c2)C3CCNCC3)c4)C)Nc6cc(N5CCOCC5)ccc6
OpenEye OEToolkits 1.5.0	Cc1ccc(cc1c2ccc3c(c2)onc3C4CCNCC4)C(=O)Nc5cccc(c5)N6CCOCC6
CACTVS 3.341	Cc1ccc(cc1c2ccc3c(onc3C4CCNCC4)c2)C(=O)Nc5cccc(c5)N6CCOCC6

Name:

4-methyl-N-(3-morpholin-4-ylphenyl)-3-(3-piperidin-4-yl-1,2-benzisoxazol-6-yl)benzamide

ChEMBL:

CHEMBL485285

ZINC:

ZINC000003938229

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).