BioLiP

PDB

BioLiP

PDB CCD ID:

BKB

Number of entries in BioLiP:

Chemical formula:

C25 H29 Cl F3 N5 O5 S

InChI:

InChI=1S/C25H29ClF3N5O5S/c26-19-14-18(25(27,28)29)15-20(16-19)32-9-11-33(12-10-32)40(38,39)21-4-5-22-17(13-21)6-8-34(22)24(36)30-7-2-1-3-23(35)31-37/h4-5,13-16,37H,1-3,6-12H2,(H,30,36)(H,31,35)

InChIKey:

KWCPEZUHMIKCPD-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=S(=O)(c1cc2CCN(C(=O)NCCCCC(=O)NO)c2cc1)N1CCN(CC1)c1cc(cc(Cl)c1)C(F)(F)F
OpenEye OEToolkits 2.0.7	c1cc2c(cc1S(=O)(=O)N3CCN(CC3)c4cc(cc(c4)Cl)C(F)(F)F)CCN2C(=O)NCCCCC(=O)NO
CACTVS 3.385	ONC(=O)CCCCNC(=O)N1CCc2cc(ccc12)[S](=O)(=O)N3CCN(CC3)c4cc(Cl)cc(c4)C(F)(F)F

Name:

5-{4-[3-chloro-5-(trifluoromethyl)phenyl]piperazine-1-sulfonyl}-N-[5-(hydroxyamino)-5-oxopentyl]-2,3-dihydro-1H-indole-1-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).