BioLiP

PDB

BioLiP

PDB CCD ID:

A1E6Q

Number of entries in BioLiP:

Chemical formula:

C22 H21 N5 O5

InChI:

InChI=1S/C22H21N5O5/c1-27-16-11-14(22(30)31-2)8-9-17(16)32-12-15(21(27)29)23-20(28)19-24-18(25-26-19)10-13-6-4-3-5-7-13/h3-9,11,15H,10,12H2,1-2H3,(H,23,28)(H,24,25,26)/t15-/m0/s1

InChIKey:

MDRLKSBWGRWFJM-HNNXBMFYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)c1ccc2OC[CH](NC(=O)c3[nH]nc(Cc4ccccc4)n3)C(=O)N(C)c2c1
OpenEye OEToolkits 2.0.7	CN1c2cc(ccc2OCC(C1=O)NC(=O)c3[nH]nc(n3)Cc4ccccc4)C(=O)OC
OpenEye OEToolkits 2.0.7	CN1c2cc(ccc2OC[C@@H](C1=O)NC(=O)c3[nH]nc(n3)Cc4ccccc4)C(=O)OC
CACTVS 3.385	COC(=O)c1ccc2OC[C@H](NC(=O)c3[nH]nc(Cc4ccccc4)n3)C(=O)N(C)c2c1

Name:

methyl (3~{S})-5-methyl-4-oxidanylidene-3-[[3-(phenylmethyl)-1~{H}-1,2,4-triazol-5-yl]carbonylamino]-2,3-dihydro-1,5-benzoxazepine-7-carboxylate

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).