BioLiP

PDB

BioLiP

PDB CCD ID:

J82

Number of entries in BioLiP:

Chemical formula:

C19 H22 N4 O3

InChI:

InChI=1S/C19H22N4O3/c1-13-10-14-4-2-3-5-15(14)23(13)19(25)11-16-20-17(12-18(24)21-16)22-6-8-26-9-7-22/h2-5,12-13H,6-11H2,1H3,(H,20,21,24)/t13-/m0/s1

InChIKey:

UAXHPOBBKRWJGA-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CC1Cc2ccccc2N1C(=O)CC3=NC(=CC(=O)N3)N4CCOCC4
CACTVS 3.385 OpenEye OEToolkits 1.9.2	C[C@H]1Cc2ccccc2N1C(=O)CC3=NC(=CC(=O)N3)N4CCOCC4
CACTVS 3.385	C[CH]1Cc2ccccc2N1C(=O)CC3=NC(=CC(=O)N3)N4CCOCC4
ACDLabs 12.01	O=C1C=C(N=C(N1)CC(=O)N3c2ccccc2CC3C)N4CCOCC4

Name:

2-[2-(2-METHYL-2,3-DIHYDRO-INDOL-1-YL)-2-OXO-ETHYL]-6-MORPHOLIN-4-YL-3H-PYRIMIDIN-4-ONE

ChEMBL:

CHEMBL3112866

ZINC:

ZINC000068248353

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).