BioLiP

PDB

BioLiP

PDB CCD ID:

P0G

Number of entries in BioLiP:

Chemical formula:

C21 H26 N2 O4

InChI:

InChI=1S/C21H26N2O4/c1-13-6-4-5-7-14(13)10-21(2,3)22-11-17(25)15-8-9-16(24)19-20(15)27-12-18(26)23-19/h4-9,17,22,24-25H,10-12H2,1-3H3,(H,23,26)/t17-/m0/s1

InChIKey:

NWQXBEWHTDRJIP-KRWDZBQOSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Cc1ccccc1CC(C)(C)NC[CH](O)c2ccc(O)c3NC(=O)COc23
ACDLabs 12.01	O=C1Nc2c(O)ccc(c2OC1)C(O)CNC(C)(C)Cc3ccccc3C
OpenEye OEToolkits 1.7.0	Cc1ccccc1CC(C)(C)NC[C@@H](c2ccc(c3c2OCC(=O)N3)O)O
CACTVS 3.370	Cc1ccccc1CC(C)(C)NC[C@H](O)c2ccc(O)c3NC(=O)COc23
OpenEye OEToolkits 1.7.0	Cc1ccccc1CC(C)(C)NCC(c2ccc(c3c2OCC(=O)N3)O)O

Name:

8-[(1R)-2-{[1,1-dimethyl-2-(2-methylphenyl)ethyl]amino}-1-hydroxyethyl]-5-hydroxy-2H-1,4-benzoxazin-3(4H)-one

ChEMBL:

CHEMBL1615159

ZINC:

ZINC000045302446

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).