BioLiP

PDB

BioLiP

PDB CCD ID:

E7Q

Number of entries in BioLiP:

Chemical formula:

C16 H19 Cl N2 O4

InChI:

InChI=1S/C16H19ClN2O4/c1-2-3-4-5-14(20)19(23)13-10-15(21)18(16(13)22)12-8-6-11(17)7-9-12/h6-9,13,23H,2-5,10H2,1H3/t13-/m0/s1

InChIKey:

ZAMVBYSBDZJLIX-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCCCCC(=O)N([C@H]1CC(=O)N(C1=O)c2ccc(cc2)Cl)O
CACTVS 3.385	CCCCCC(=O)N(O)[CH]1CC(=O)N(C1=O)c2ccc(Cl)cc2
OpenEye OEToolkits 2.0.6	CCCCCC(=O)N(C1CC(=O)N(C1=O)c2ccc(cc2)Cl)O
CACTVS 3.385	CCCCCC(=O)N(O)[C@H]1CC(=O)N(C1=O)c2ccc(Cl)cc2

Name:

~{N}-[(3~{S})-1-(4-chlorophenyl)-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-~{N}-oxidanyl-hexanamide

ChEMBL:

CHEMBL4963274

ZINC:

ZINC000005190032

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).