BioLiP

PDB

BioLiP

PDB CCD ID:

A1BP5

Number of entries in BioLiP:

Chemical formula:

C14 H18 N2 O3 S

InChI:

InChI=1S/C14H18N2O3S/c1-11(13-6-4-3-5-7-13)10-20(17,18)16-9-14-15-8-12(2)19-14/h3-8,11,16H,9-10H2,1-2H3/t11-/m1/s1

InChIKey:

ZXLBDYWEYRPSHD-LLVKDONJSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=S(=O)(NCc1ncc(C)o1)CC(C)c1ccccc1
OpenEye OEToolkits 3.1.0.0	Cc1cnc(o1)CNS(=O)(=O)CC(C)c2ccccc2
CACTVS 3.385	C[C@H](C[S](=O)(=O)NCc1oc(C)cn1)c2ccccc2
OpenEye OEToolkits 3.1.0.0	Cc1cnc(o1)CNS(=O)(=O)C[C@@H](C)c2ccccc2
CACTVS 3.385	C[CH](C[S](=O)(=O)NCc1oc(C)cn1)c2ccccc2

Name:

(2S)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-phenylpropane-1-sulfonamide

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).