BioLiP

PDB

BioLiP

PDB CCD ID:

K4K

Number of entries in BioLiP:

Chemical formula:

C17 H18 N2 O3 S

InChI:

InChI=1S/C17H18N2O3S/c20-15(18-10-8-14-7-4-12-23-14)17(22)9-11-19(16(17)21)13-5-2-1-3-6-13/h1-7,12,22H,8-11H2,(H,18,20)/t17-/m0/s1

InChIKey:

FZATYXICMFSLHR-KRWDZBQOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)N2CCC(C2=O)(C(=O)NCCc3cccs3)O
OpenEye OEToolkits 2.0.7	c1ccc(cc1)N2CC[C@@](C2=O)(C(=O)NCCc3cccs3)O
CACTVS 3.385	O[C]1(CCN(C1=O)c2ccccc2)C(=O)NCCc3sccc3
CACTVS 3.385	O[C@@]1(CCN(C1=O)c2ccccc2)C(=O)NCCc3sccc3

Name:

(3~{S})-3-oxidanyl-2-oxidanylidene-1-phenyl-~{N}-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide

ChEMBL:

CHEMBL4566670

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).