BioLiP

PDB

BioLiP

PDB CCD ID:

XOM

Number of entries in BioLiP:

Chemical formula:

C18 H21 Cl N2 O4

InChI:

InChI=1S/C18H21ClN2O4/c1-11-2-3-12(4-15(11)19)9-24-14-7-21(8-14)16(22)13-5-18(6-13)10-25-17(23)20-18/h2-4,13-14H,5-10H2,1H3,(H,20,23)/t13-,18+

InChIKey:

AKBHYCHPWZPGAH-QGGXVJLZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc(CO[CH]2CN(C2)C(=O)[CH]3C[C]4(COC(=O)N4)C3)cc1Cl
ACDLabs 12.01	c4(COC3CN(C(=O)C2CC1(COC(=O)N1)C2)C3)ccc(c(c4)Cl)C
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1Cl)COC2CN(C2)C(=O)C3CC4(C3)COC(=O)N4
CACTVS 3.385	Cc1ccc(CO[C@H]2CN(C2)C(=O)[C@H]3C[C@]4(COC(=O)N4)C3)cc1Cl

Name:

(2s,4R)-2-{3-[(3-chloro-4-methylphenyl)methoxy]azetidine-1-carbonyl}-7-oxa-5-azaspiro[3.4]octan-6-one

ChEMBL:

CHEMBL4873898

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).