BioLiP

PDB

BioLiP

PDB CCD ID:

Y6V

Number of entries in BioLiP:

Chemical formula:

C17 H16 N2 O3 S

InChI:

InChI=1S/C17H16N2O3S/c20-16-10-22-15-8-11(3-6-14(15)18-16)17(21)19(12-4-5-12)9-13-2-1-7-23-13/h1-3,6-8,12H,4-5,9-10H2,(H,18,20)

InChIKey:

XPHOPAPMJBSLFN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(sc1)CN(C2CC2)C(=O)c3ccc4c(c3)OCC(=O)N4
CACTVS 3.385	O=C1COc2cc(ccc2N1)C(=O)N(Cc3sccc3)C4CC4

Name:

~{N}-cyclopropyl-3-oxidanylidene-~{N}-(thiophen-2-ylmethyl)-4~{H}-1,4-benzoxazine-7-carboxamide

ZINC:

ZINC000030302978

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).