BioLiP

PDB

BioLiP

PDB CCD ID:

XOV

Number of entries in BioLiP:

Chemical formula:

C19 H22 Cl F N2 O4

InChI:

InChI=1S/C19H22ClFN2O4/c20-15-7-14(21)1-2-16(15)26-10-12-3-5-23(6-4-12)17(24)13-8-19(9-13)11-27-18(25)22-19/h1-2,7,12-13H,3-6,8-11H2,(H,22,25)/t13-,19+

InChIKey:

ZXSYTHGPTJFVMM-XVDXERDNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(cc1F)Cl)OCC2CCN(CC2)C(=O)C3CC4(C3)COC(=O)N4
ACDLabs 12.01	c1(ccc(cc1Cl)F)OCC4CCN(C(C3CC2(COC(=O)N2)C3)=O)CC4
CACTVS 3.385	Fc1ccc(OC[C@H]2CCN(CC2)C(=O)[C@H]3C[C@]4(COC(=O)N4)C3)c(Cl)c1
CACTVS 3.385	Fc1ccc(OC[CH]2CCN(CC2)C(=O)[CH]3C[C]4(COC(=O)N4)C3)c(Cl)c1

Name:

(2s,4R)-2-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl}-7-oxa-5-azaspiro[3.4]octan-6-one

ChEMBL:

CHEMBL4870918

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).