BioLiP

PDB

BioLiP

PDB CCD ID:

U2V

Number of entries in BioLiP:

Chemical formula:

C23 H27 Cl F3 N5 O5 S

InChI:

InChI=1S/C23H27ClF3N5O5S/c24-17-13-16(23(25,26)27)14-19(15-17)31-9-11-32(12-10-31)38(36,37)20-6-4-18(5-7-20)29-22(34)28-8-2-1-3-21(33)30-35/h4-7,13-15,35H,1-3,8-12H2,(H,30,33)(H2,28,29,34)

InChIKey:

YNBLMVJKYWHKRJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	ONC(=O)CCCCNC(=O)Nc1ccc(cc1)[S](=O)(=O)N2CCN(CC2)c3cc(Cl)cc(c3)C(F)(F)F
OpenEye OEToolkits 2.0.7	c1cc(ccc1NC(=O)NCCCCC(=O)NO)S(=O)(=O)N2CCN(CC2)c3cc(cc(c3)Cl)C(F)(F)F
ACDLabs 12.01	c1cc(NC(NCCCCC(NO)=O)=O)ccc1S(N3CCN(c2cc(cc(c2)C(F)(F)F)Cl)CC3)(=O)=O

Name:

5-({[4-({4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl}sulfonyl)phenyl]carbamoyl}amino)-N-hydroxypentanamide

ChEMBL:

CHEMBL5191467

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).