BioLiP

PDB

BioLiP

PDB CCD ID:

O4W

Number of entries in BioLiP:

Chemical formula:

C23 H22 Cl N5 O3

InChI:

InChI=1S/C23H22ClN5O3/c1-23(2)20-6-15(24)4-5-19(20)22(31)29(23)16-7-17(10-25-9-16)32-18-12-28(13-18)21(30)14-8-26-27(3)11-14/h4-11,18H,12-13H2,1-3H3

InChIKey:

UBYILWVEJSMRTQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1(c2cc(ccc2C(=O)N1c3cc(cnc3)OC4CN(C4)C(=O)c5cnn(c5)C)Cl)C
CACTVS 3.385	Cn1cc(cn1)C(=O)N2CC(C2)Oc3cncc(c3)N4C(=O)c5ccc(Cl)cc5C4(C)C

Name:

5-chloranyl-3,3-dimethyl-2-[5-[1-(1-methylpyrazol-4-yl)carbonylazetidin-3-yl]oxypyridin-3-yl]isoindol-1-one

ChEMBL:

CHEMBL4635011

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).