BioLiP

PDB

BioLiP

PDB CCD ID:

UO5

Number of entries in BioLiP:

Chemical formula:

C29 H30 Cl N5 O3

InChI:

InChI=1S/C29H30ClN5O3/c30-25-16-31-29(32-23-9-13-38-14-10-23)33-27(25)21-5-6-22-17-35(28(37)24(22)15-21)18-26(36)34-11-7-19-3-1-2-4-20(19)8-12-34/h1-6,15-16,23H,7-14,17-18H2,(H,31,32,33)

InChIKey:

CDIPSADLEIZARJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)CCN(CC2)C(=O)CN3Cc4ccc(cc4C3=O)c5c(cnc(n5)NC6CCOCC6)Cl
CACTVS 3.385	Clc1cnc(NC2CCOCC2)nc1c3ccc4CN(CC(=O)N5CCc6ccccc6CC5)C(=O)c4c3

Name:

6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxidanylidene-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-3~{H}-isoindol-1-one

ChEMBL:

CHEMBL4850133

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).