BioLiP

PDB

BioLiP

PDB CCD ID:

ZI8

Number of entries in BioLiP:

Chemical formula:

C20 H21 Cl N2 O3

InChI:

InChI=1S/C20H21ClN2O3/c21-16-5-3-15(4-6-16)20(12-26-13-20)22-19(25)14-1-7-17(8-2-14)23-10-9-18(24)11-23/h1-8,18,24H,9-13H2,(H,22,25)/t18-/m0/s1

InChIKey:

XRPYHXDCSXOQDK-SFHVURJKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[C@H]1CCN(C1)c2ccc(cc2)C(=O)NC3(COC3)c4ccc(Cl)cc4
OpenEye OEToolkits 2.0.7	c1cc(ccc1C(=O)NC2(COC2)c3ccc(cc3)Cl)N4CCC(C4)O
OpenEye OEToolkits 2.0.7	c1cc(ccc1C(=O)NC2(COC2)c3ccc(cc3)Cl)N4CC[C@@H](C4)O
CACTVS 3.385	O[CH]1CCN(C1)c2ccc(cc2)C(=O)NC3(COC3)c4ccc(Cl)cc4
ACDLabs 12.01	O=C(NC1(COC1)c1ccc(Cl)cc1)c1ccc(cc1)N1CCC(O)C1

Name:

N-[3-(4-chlorophenyl)oxetan-3-yl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]benzamide

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).