BioLiP

PDB

BioLiP

PDB CCD ID:

X3W

Number of entries in BioLiP:

Chemical formula:

C22 H27 N5 O4

InChI:

InChI=1S/C22H27N5O4/c1-13(2)17-12-31-22(29)27(17)19-11-25-8-9-30-18-10-14(5-6-15(18)21(25)24-19)26-7-3-4-16(26)20(23)28/h5-6,10-11,13,16-17H,3-4,7-9,12H2,1-2H3,(H2,23,28)/t16-,17-/m0/s1

InChIKey:

BMGFCEIOJGMOJB-IRXDYDNUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)[C@@H]1COC(=O)N1c2cn3c(n2)-c4ccc(cc4OCC3)N5CCC[C@H]5C(=O)N
OpenEye OEToolkits 2.0.7	CC(C)C1COC(=O)N1c2cn3c(n2)-c4ccc(cc4OCC3)N5CCCC5C(=O)N
CACTVS 3.385	CC(C)[C@@H]1COC(=O)N1c2cn3CCOc4cc(ccc4c3n2)N5CCC[C@H]5C(N)=O
CACTVS 3.385	CC(C)[CH]1COC(=O)N1c2cn3CCOc4cc(ccc4c3n2)N5CCC[CH]5C(N)=O
ACDLabs 12.01	CC(C)C1COC(=O)N1c1nc2c3ccc(cc3OCCn2c1)N1CCCC1C(N)=O

Name:

1-{(4S,11aM)-2-[(4R)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-prolinamide

ChEMBL:

CHEMBL5199631

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).