BioLiP

PDB

BioLiP

PDB CCD ID:

GGY

Number of entries in BioLiP:

Chemical formula:

C24 H25 F3 N4 O2 S

InChI:

InChI=1S/C24H25F3N4O2S/c1-14(6-7-24(25,26)27)33-20-10-16(4-5-18(20)23(29)32)19-9-17(11-30-22(19)28)21-8-15(13-34-21)12-31(2)3/h4-11,13-14H,12H2,1-3H3,(H2,28,30)(H2,29,32)/b7-6-/t14-/m1/s1

InChIKey:

LLEOOSLUHRQCHZ-LMVHVUTASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CC(C=CC(F)(F)F)Oc1cc(ccc1C(=O)N)c2cc(cnc2N)c3cc(cs3)CN(C)C
CACTVS 3.385	C[C@@H](Oc1cc(ccc1C(N)=O)c2cc(cnc2N)c3scc(CN(C)C)c3)\C=C/C(F)(F)F
OpenEye OEToolkits 1.9.2	C[C@H](/C=C\C(F)(F)F)Oc1cc(ccc1C(=O)N)c2cc(cnc2N)c3cc(cs3)CN(C)C
ACDLabs 12.01	FC(F)(F)/C=C\C(Oc1c(C(=O)N)ccc(c1)c3cc(c2scc(c2)CN(C)C)cnc3N)C
CACTVS 3.385	C[CH](Oc1cc(ccc1C(N)=O)c2cc(cnc2N)c3scc(CN(C)C)c3)C=CC(F)(F)F

Name:

4-(2-AMINO-5-{4-[(DIMETHYLAMINO)METHYL]THIOPHEN-2-YL}PYRIDIN-3-YL)-2-{[(1R,2Z)-4,4,4-TRIFLUORO-1-METHYLBUT-2-EN-1-YL]OXY}BENZAMIDE

ChEMBL:

CHEMBL2042135

ZINC:

ZINC000084655247

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).