BioLiP

PDB

BioLiP

PDB CCD ID:

V01

Number of entries in BioLiP:

Chemical formula:

C24 H21 N5 O4

InChI:

InChI=1S/C24H21N5O4/c30-22-13-33-20-11-17(5-8-19(20)27-22)24(32)29(18-6-7-18)12-15-1-3-16(4-2-15)23(31)28-21-9-10-25-14-26-21/h1-5,8-11,14,18H,6-7,12-13H2,(H,27,30)(H,25,26,28,31)

InChIKey:

KOZGEDUWAQFVAV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C1COc2cc(ccc2N1)C(=O)N(Cc3ccc(cc3)C(=O)Nc4ccncn4)C5CC5
OpenEye OEToolkits 2.0.7	c1cc(ccc1CN(C2CC2)C(=O)c3ccc4c(c3)OCC(=O)N4)C(=O)Nc5ccncn5
ACDLabs 12.01	O=C1Nc2c(OC1)cc(cc2)C(=O)N(Cc3ccc(cc3)C(Nc4ncncc4)=O)C5CC5

Name:

N-cyclopropyl-3-oxo-N-({4-[(pyrimidin-4-yl)carbamoyl]phenyl}methyl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

ChEMBL:

CHEMBL5200945

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).