BioLiP

PDB

BioLiP

PDB CCD ID:

SX6

Number of entries in BioLiP:

Chemical formula:

C22 H30 Br N3 O4

InChI:

InChI=1S/C22H30BrN3O4/c1-15-11-16(2)14-26(13-15)22(29)18-12-17(23)3-4-19(18)24-20(27)5-6-21(28)25-7-9-30-10-8-25/h3-4,12,15-16H,5-11,13-14H2,1-2H3,(H,24,27)/t15-,16+

InChIKey:

DELARNBPJXTDBD-IYBDPMFKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC1CC(CN(C1)C(=O)c2cc(ccc2NC(=O)CCC(=O)N3CCOCC3)Br)C
OpenEye OEToolkits 1.5.0	C[C@H]1C[C@H](CN(C1)C(=O)c2cc(ccc2NC(=O)CCC(=O)N3CCOCC3)Br)C
CACTVS 3.341	C[C@H]1C[C@@H](C)CN(C1)C(=O)c2cc(Br)ccc2NC(=O)CCC(=O)N3CCOCC3
ACDLabs 10.04	O=C(N1CCOCC1)CCC(=O)Nc3ccc(Br)cc3C(=O)N2CC(C)CC(C)C2
CACTVS 3.341	C[CH]1C[CH](C)CN(C1)C(=O)c2cc(Br)ccc2NC(=O)CCC(=O)N3CCOCC3

Name:

N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide

ChEMBL:

CHEMBL402315

DrugBank:

DB08582

ZINC:

ZINC000024978180

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).