BioLiP

PDB

BioLiP

PDB CCD ID:

A1EDM

Number of entries in BioLiP:

Chemical formula:

C30 H34 Cl N5 O4

InChI:

InChI=1S/C30H34ClN5O4/c1-19(34-11-13-39-14-12-34)17-35-18-25(21-7-9-27-23(15-21)20(2)33-40-27)32-30(35)26-5-4-6-29(37)36(26)22-8-10-28(38-3)24(31)16-22/h7-10,15-16,18-19,26H,4-6,11-14,17H2,1-3H3/t19-,26-/m0/s1

InChIKey:

MPSAWTZVAUPXBG-SIBVEZHUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c2cc(ccc2on1)c3cn(c(n3)[C@@H]4CCCC(=O)N4c5ccc(c(c5)Cl)OC)C[C@H](C)N6CCOCC6
CACTVS 3.385	COc1ccc(cc1Cl)N2[C@@H](CCCC2=O)c3nc(cn3C[C@H](C)N4CCOCC4)c5ccc6onc(C)c6c5
CACTVS 3.385	COc1ccc(cc1Cl)N2[CH](CCCC2=O)c3nc(cn3C[CH](C)N4CCOCC4)c5ccc6onc(C)c6c5
OpenEye OEToolkits 2.0.7	Cc1c2cc(ccc2on1)c3cn(c(n3)C4CCCC(=O)N4c5ccc(c(c5)Cl)OC)CC(C)N6CCOCC6

Name:

(6~{S})-1-(3-chloranyl-4-methoxy-phenyl)-6-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2~{S})-2-morpholin-4-ylpropyl]imidazol-2-yl]piperidin-2-one

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).