BioLiP

PDB

BioLiP

PDB CCD ID:

A1B3D

Number of entries in BioLiP:

Chemical formula:

C14 H18 N2 O3 S

InChI:

InChI=1S/C14H18N2O3S/c1-20-12-5-3-2-4-10(12)8-13(17)16-6-7-19-11(9-16)14(15)18/h2-5,11H,6-9H2,1H3,(H2,15,18)/t11-/m0/s1

InChIKey:

CBMRPEIYSTUDMN-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CSc1ccccc1CC(=O)N2CCO[C@@H](C2)C(=O)N
CACTVS 3.385	CSc1ccccc1CC(=O)N2CCO[C@@H](C2)C(N)=O
ACDLabs 14.52	O=C(Cc1ccccc1SC)N1CC(OCC1)C(N)=O
OpenEye OEToolkits 3.1.0.0	CSc1ccccc1CC(=O)N2CCOC(C2)C(=O)N
CACTVS 3.385	CSc1ccccc1CC(=O)N2CCO[CH](C2)C(N)=O

Name:

(2S)-4-{[2-(methylsulfanyl)phenyl]acetyl}morpholine-2-carboxamide

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).