BioLiP

PDB

BioLiP

PDB CCD ID:

ERK

Number of entries in BioLiP:

Chemical formula:

C27 H28 Cl N5 O3

InChI:

InChI=1S/C27H28ClN5O3/c1-17(18-5-3-2-4-6-18)30-24(34)16-33-15-20-8-7-19(13-22(20)26(33)35)25-23(28)14-29-27(32-25)31-21-9-11-36-12-10-21/h2-8,13-14,17,21H,9-12,15-16H2,1H3,(H,30,34)(H,29,31,32)/t17-/m1/s1

InChIKey:

IRHJKWVMKNYGNX-QGZVFWFLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@@H](NC(=O)CN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl)c5ccccc5
OpenEye OEToolkits 2.0.6	CC(c1ccccc1)NC(=O)CN2Cc3ccc(cc3C2=O)c4c(cnc(n4)NC5CCOCC5)Cl
OpenEye OEToolkits 2.0.6	C[C@H](c1ccccc1)NC(=O)CN2Cc3ccc(cc3C2=O)c4c(cnc(n4)NC5CCOCC5)Cl
CACTVS 3.385	C[CH](NC(=O)CN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl)c5ccccc5

Name:

2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{R})-1-phenylethyl]ethanamide

ChEMBL:

CHEMBL4207117

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).