BioLiP

PDB

BioLiP

PDB CCD ID:

A1B9M

Number of entries in BioLiP:

Chemical formula:

C20 H22 Cl N5 O

InChI:

InChI=1S/C20H22ClN5O/c1-11(2)24-20(27)19(16-6-14(21)7-18-17(16)10-23-26-18)25-15-4-3-12-8-22-9-13(12)5-15/h3-7,10-11,19,22,25H,8-9H2,1-2H3,(H,23,26)(H,24,27)/t19-/m1/s1

InChIKey:

GVVOHEDOQMGYIG-LJQANCHMSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	CC(C)NC(=O)C(Nc1cc2CNCc2cc1)c1cc(Cl)cc2[NH]ncc12
OpenEye OEToolkits 3.1.0.0	CC(C)NC(=O)[C@@H](c1cc(cc2c1cn[nH]2)Cl)Nc3ccc4c(c3)CNC4
CACTVS 3.385	CC(C)NC(=O)[CH](Nc1ccc2CNCc2c1)c3cc(Cl)cc4[nH]ncc34
OpenEye OEToolkits 3.1.0.0	CC(C)NC(=O)C(c1cc(cc2c1cn[nH]2)Cl)Nc3ccc4c(c3)CNC4
CACTVS 3.385	CC(C)NC(=O)[C@H](Nc1ccc2CNCc2c1)c3cc(Cl)cc4[nH]ncc34

Name:

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

ChEMBL:

CHEMBL5598610

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).