BioLiP

PDB

BioLiP

PDB CCD ID:

BN8

Number of entries in BioLiP:

Chemical formula:

C24 H29 Cl F3 N5 O5 S

InChI:

InChI=1S/C24H29ClF3N5O5S/c25-18-14-17(24(26,27)28)15-20(16-18)32-10-12-33(13-11-32)39(37,38)21-7-5-19(6-8-21)30-23(35)29-9-3-1-2-4-22(34)31-36/h5-8,14-16,36H,1-4,9-13H2,(H,31,34)(H2,29,30,35)

InChIKey:

GMLRUFCQNBOXDH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	ONC(=O)CCCCCNC(=O)Nc1ccc(cc1)[S](=O)(=O)N2CCN(CC2)c3cc(Cl)cc(c3)C(F)(F)F
OpenEye OEToolkits 2.0.7	c1cc(ccc1NC(=O)NCCCCCC(=O)NO)S(=O)(=O)N2CCN(CC2)c3cc(cc(c3)Cl)C(F)(F)F
ACDLabs 12.01	O=S(=O)(c1ccc(NC(=O)NCCCCCC(=O)NO)cc1)N1CCN(CC1)c1cc(cc(Cl)c1)C(F)(F)F

Name:

6-{[(4-{4-[3-chloro-5-(trifluoromethyl)phenyl]piperazine-1-sulfonyl}phenyl)carbamoyl]amino}-N-hydroxyhexanamide

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).