BioLiP

PDB

BioLiP

PDB CCD ID:

A1EA5

Number of entries in BioLiP:

Chemical formula:

C20 H26 N4 O4 S

InChI:

InChI=1S/C20H26N4O4S/c1-14-18(29-13-22-14)10-28-15-3-4-17-16(9-15)24(7-8-27-17)19(26)23-20(12-25)5-2-6-21-11-20/h3-4,9,13,21,25H,2,5-8,10-12H2,1H3,(H,23,26)/t20-/m0/s1

InChIKey:

YSEIQWGTHQGPSB-FQEVSTJZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(scn1)COc2ccc3c(c2)N(CCO3)C(=O)NC4(CCCNC4)CO
CACTVS 3.385	Cc1ncsc1COc2ccc3OCCN(C(=O)N[C]4(CO)CCCNC4)c3c2
CACTVS 3.385	Cc1ncsc1COc2ccc3OCCN(C(=O)N[C@@]4(CO)CCCNC4)c3c2
OpenEye OEToolkits 2.0.7	Cc1c(scn1)COc2ccc3c(c2)N(CCO3)C(=O)N[C@]4(CCCNC4)CO

Name:

~{N}-[(3~{S})-3-(hydroxymethyl)piperidin-3-yl]-6-[(4-methyl-1,3-thiazol-5-yl)methoxy]-2,3-dihydro-1,4-benzoxazine-4-carboxamide

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).