BioLiP

PDB

BioLiP

PDB CCD ID:

L7U

Number of entries in BioLiP:

Chemical formula:

C26 H37 N3 O3 S2

InChI:

InChI=1S/C26H37N3O3S2/c1-19(21-5-6-23-18-24(32-4)8-7-22(23)17-21)26(31)29-12-9-20(10-13-29)25(30)27-11-15-33-34-16-14-28(2)3/h5-8,17-20H,9-16H2,1-4H3,(H,27,30)/t19-/m1/s1

InChIKey:

DZVLAKKQKOIIMO-LJQANCHMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	C[C@H](c1ccc2cc(ccc2c1)OC)C(=O)N3CCC(CC3)C(=O)NCCSSCCN(C)C
OpenEye OEToolkits 3.1.0.0	CC(c1ccc2cc(ccc2c1)OC)C(=O)N3CCC(CC3)C(=O)NCCSSCCN(C)C
CACTVS 3.385	COc1ccc2cc(ccc2c1)[CH](C)C(=O)N3CCC(CC3)C(=O)NCCSSCCN(C)C
CACTVS 3.385	COc1ccc2cc(ccc2c1)[C@@H](C)C(=O)N3CCC(CC3)C(=O)NCCSSCCN(C)C

Name:

~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]-1-[(2~{R})-2-(6-methoxynaphthalen-2-yl)propanoyl]piperidine-4-carboxamide

ZINC:

ZINC000618008308

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).