BioLiP

PDB

BioLiP

PDB CCD ID:

5H5

Number of entries in BioLiP:

Chemical formula:

C19 H22 N6 O3

InChI:

InChI=1S/C19H22N6O3/c1-11(2)25-19(21-10-22-25)15-9-24-6-7-27-16-8-13(28-12(3)17(20)26)4-5-14(16)18(24)23-15/h4-5,8-12H,6-7H2,1-3H3,(H2,20,26)/t12-/m0/s1

InChIKey:

SIKYDKLGPWRPMZ-LBPRGKRZSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C(=O)(C(C)Oc4ccc3c1n(cc(n1)c2n(C(C)C)ncn2)CCOc3c4)N
OpenEye OEToolkits 1.9.2	CC(C)n1c(ncn1)c2cn3c(n2)-c4ccc(cc4OCC3)OC(C)C(=O)N
CACTVS 3.385	CC(C)n1ncnc1c2cn3CCOc4cc(O[CH](C)C(N)=O)ccc4c3n2
CACTVS 3.385	CC(C)n1ncnc1c2cn3CCOc4cc(O[C@@H](C)C(N)=O)ccc4c3n2
OpenEye OEToolkits 1.9.2	C[C@@H](C(=O)N)Oc1ccc-2c(c1)OCCn3c2nc(c3)c4ncnn4C(C)C

Name:

(2S)-2-({2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}oxy)propanamide;
GDC-0326

ChEMBL:

CHEMBL3771364

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).