BioLiP

PDB

BioLiP

PDB CCD ID:

A1I0F

Number of entries in BioLiP:

Chemical formula:

C25 H37 N3 O5

InChI:

InChI=1S/C25H37N3O5/c29-23(19-26-10-4-1-5-11-26)20-16-21(32-24(30)27-12-6-2-7-13-27)18-22(17-20)33-25(31)28-14-8-3-9-15-28/h16-18,23,29H,1-15,19H2

InChIKey:

BWDDGVMFEKGIRS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c(cc(cc1OC(=O)N2CCCCC2)OC(=O)N3CCCCC3)C(CN4CCCCC4)O
OpenEye OEToolkits 2.0.7	c1c(cc(cc1OC(=O)N2CCCCC2)OC(=O)N3CCCCC3)[C@@H](CN4CCCCC4)O
CACTVS 3.385	O[C@H](CN1CCCCC1)c2cc(OC(=O)N3CCCCC3)cc(OC(=O)N4CCCCC4)c2
CACTVS 3.385	O[CH](CN1CCCCC1)c2cc(OC(=O)N3CCCCC3)cc(OC(=O)N4CCCCC4)c2

Name:

[3-[(1~{S})-1-oxidanyl-2-piperidin-1-yl-ethyl]-5-piperidin-1-ylcarbonyloxy-phenyl] piperidine-1-carboxylate

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).