BioLiP

PDB

BioLiP

PDB CCD ID:

WTB

Number of entries in BioLiP:

Chemical formula:

C21 H23 N3 O5 S

InChI:

InChI=1S/C21H23N3O5S/c1-3-20(25)22-15-9-11-18(12-10-15)30(27,28)24-13-5-8-19(24)21(26)23-16-6-4-7-17(14-16)29-2/h3-4,6-7,9-12,14,19H,1,5,8,13H2,2H3,(H,22,25)(H,23,26)/t19-/m0/s1

InChIKey:

NFMLSESUYLVCKE-IBGZPJMESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cccc(c1)NC(=O)C2CCCN2S(=O)(=O)c3ccc(cc3)NC(=O)C=C
CACTVS 3.385	COc1cccc(NC(=O)[CH]2CCCN2[S](=O)(=O)c3ccc(NC(=O)C=C)cc3)c1
CACTVS 3.385	COc1cccc(NC(=O)[C@@H]2CCCN2[S](=O)(=O)c3ccc(NC(=O)C=C)cc3)c1
OpenEye OEToolkits 2.0.7	COc1cccc(c1)NC(=O)[C@@H]2CCCN2S(=O)(=O)c3ccc(cc3)NC(=O)C=C

Name:

(2~{S})-~{N}-(3-methoxyphenyl)-1-[4-(prop-2-enoylamino)phenyl]sulfonyl-pyrrolidine-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).