BioLiP

PDB

BioLiP

PDB CCD ID:

A1BSK

Number of entries in BioLiP:

Chemical formula:

C19 H24 Cl N3 O4

InChI:

InChI=1S/C19H24ClN3O4/c1-27-16-4-2-3-15(20)14(16)8-17(24)23-9-11(18(21)25)7-12(10-23)19(26)22-13-5-6-13/h2-4,11-13H,5-10H2,1H3,(H2,21,25)(H,22,26)

InChIKey:

GPQKHKQSBRCPLG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cccc(Cl)c1CC(=O)N2C[CH](C[CH](C2)C(=O)NC3CC3)C(N)=O
OpenEye OEToolkits 3.1.0.0	COc1cccc(c1CC(=O)N2C[C@@H](C[C@@H](C2)C(=O)NC3CC3)C(=O)N)Cl
OpenEye OEToolkits 3.1.0.0	COc1cccc(c1CC(=O)N2CC(CC(C2)C(=O)NC3CC3)C(=O)N)Cl
CACTVS 3.385	COc1cccc(Cl)c1CC(=O)N2C[C@@H](C[C@@H](C2)C(=O)NC3CC3)C(N)=O
ACDLabs 14.52	O=C(Cc1c(OC)cccc1Cl)N1CC(CC(C1)C(=O)NC1CC1)C(N)=O

Name:

(3R,5S)-1-[(2-chloro-6-methoxyphenyl)acetyl]-N~3~-cyclopropylpiperidine-3,5-dicarboxamide

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).