BioLiP

PDB

BioLiP

PDB CCD ID:

A1B8T

Number of entries in BioLiP:

Chemical formula:

C22 H24 Cl N5 O2

InChI:

InChI=1S/C22H24ClN5O2/c23-15-8-18(19-12-25-28-20(19)9-15)21(22(29)27-16-3-5-30-6-4-16)26-17-2-1-13-10-24-11-14(13)7-17/h1-2,7-9,12,16,21,24,26H,3-6,10-11H2,(H,25,28)(H,27,29)/t21-/m1/s1

InChIKey:

SXMYZXOHVWFIQO-OAQYLSRUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc2c(cc1NC(c3cc(cc4c3cn[nH]4)Cl)C(=O)NC5CCOCC5)CNC2
CACTVS 3.385	Clc1cc2[nH]ncc2c(c1)[CH](Nc3ccc4CNCc4c3)C(=O)NC5CCOCC5
ACDLabs 14.52	O=C(NC1CCOCC1)C(Nc1cc2CNCc2cc1)c1cc(Cl)cc2[NH]ncc21
OpenEye OEToolkits 3.1.0.0	c1cc2c(cc1N[C@H](c3cc(cc4c3cn[nH]4)Cl)C(=O)NC5CCOCC5)CNC2
CACTVS 3.385	Clc1cc2[nH]ncc2c(c1)[C@@H](Nc3ccc4CNCc4c3)C(=O)NC5CCOCC5

Name:

(2R)-2-(6-chloro-1H-indazol-4-yl)-2-[(2,3-dihydro-1H-isoindol-5-yl)amino]-N-(oxan-4-yl)acetamide

ChEMBL:

CHEMBL5605366

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).