BioLiP

PDB

BioLiP

PDB CCD ID:

9UG

Number of entries in BioLiP:

Chemical formula:

C12 H16 N2 O2

InChI:

InChI=1S/C12H16N2O2/c1-8-4-5-10-11(6-8)16-9(2)7-14(10)12(15)13-3/h4-6,9H,7H2,1-3H3,(H,13,15)/t9-/m1/s1

InChIKey:

FWSAWLIRIYMUOD-SECBINFHSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1cc(cc2c1N(CC(C)O2)C(NC)=O)C
OpenEye OEToolkits 2.0.6	Cc1ccc2c(c1)OC(CN2C(=O)NC)C
OpenEye OEToolkits 2.0.6	Cc1ccc2c(c1)O[C@@H](CN2C(=O)NC)C
CACTVS 3.385	CNC(=O)N1C[CH](C)Oc2cc(C)ccc12
CACTVS 3.385	CNC(=O)N1C[C@@H](C)Oc2cc(C)ccc12

Name:

(2R)-N,2,7-trimethyl-2,3-dihydro-4H-1,4-benzoxazine-4-carboxamide

ChEMBL:

CHEMBL4089325

ZINC:

ZINC000075403643

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).