BioLiP

PDB

BioLiP

PDB CCD ID:

WJK

Number of entries in BioLiP:

Chemical formula:

C23 H22 N6 O

InChI:

InChI=1S/C23H22N6O/c1-2-18-15-29(23-21(30-18)8-5-13-24-23)14-16-9-11-17(12-10-16)19-6-3-4-7-20(19)22-25-27-28-26-22/h3-13,18H,2,14-15H2,1H3,(H,25,26,27,28)/t18-/m0/s1

InChIKey:

FPJQYVJROWEOEU-SFHVURJKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC1CN(c2c(cccn2)O1)Cc3ccc(cc3)c4ccccc4c5[nH]nnn5
ACDLabs 12.01	CCC1CN(Cc2ccc(cc2)c2ccccc2c2nnn[NH]2)c2ncccc2O1
OpenEye OEToolkits 2.0.7	CC[C@H]1CN(c2c(cccn2)O1)Cc3ccc(cc3)c4ccccc4c5[nH]nnn5
CACTVS 3.385	CC[CH]1CN(Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)c5ncccc5O1
CACTVS 3.385	CC[C@H]1CN(Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)c5ncccc5O1

Name:

(2S)-2-ethyl-4-{[(2'M)-2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine

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).