BioLiP

PDB

BioLiP

PDB CCD ID:

NM8

Number of entries in BioLiP:

Chemical formula:

C33 H29 F3 N4 O4 S

InChI:

InChI=1S/C33H29F3N4O4S/c1-2-39-10-12-40(13-11-39)19-20-14-23(33(34,35)36)17-24(15-20)37-30(41)27-5-3-4-21-16-22(6-8-26(21)27)28-9-7-25(44-28)18-29-31(42)38-32(43)45-29/h3-9,14-18H,2,10-13,19H2,1H3,(H,37,41)(H,38,42,43)/b29-18-

InChIKey:

QFKROKXEJOKXGQ-MIXAMLLLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CCN1CCN(CC1)Cc2cc(cc(c2)NC(=O)c3cccc4c3ccc(c4)c5ccc(o5)C=C6C(=O)NC(=O)S6)C(F)(F)F
CACTVS 3.370	CCN1CCN(CC1)Cc2cc(NC(=O)c3cccc4cc(ccc34)c5oc(cc5)C=C6SC(=O)NC6=O)cc(c2)C(F)(F)F
ACDLabs 12.01	O=C1C(\SC(=O)N1)=C\c6oc(c5cc4cccc(C(=O)Nc2cc(cc(c2)CN3CCN(CC)CC3)C(F)(F)F)c4cc5)cc6
CACTVS 3.370	CCN1CCN(CC1)Cc2cc(NC(=O)c3cccc4cc(ccc34)c5oc(cc5)/C=C/6SC(=O)NC/6=O)cc(c2)C(F)(F)F
OpenEye OEToolkits 1.7.0	CCN1CCN(CC1)Cc2cc(cc(c2)NC(=O)c3cccc4c3ccc(c4)c5ccc(o5)/C=C\6/C(=O)NC(=O)S6)C(F)(F)F

Name:

6-{5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl}-N-{3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl}naphthalene-1-carboxamide;
(Z)-6-(5-((2,4-dioxothiazolidin-5-ylidene)methyl)furan-2-yl)-N-(3-((4-ethylpiperazin-1-yl)methyl)-5-(trifluoromethyl)phenyl)-1-naphthamide

ZINC:

ZINC000098209234

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).