BioLiP

PDB

BioLiP

PDB CCD ID:

C79

Number of entries in BioLiP:

Chemical formula:

C23 H23 F3 N6 O S

InChI:

InChI=1S/C23H23F3N6OS/c1-2-16-17(11-27)21(32-9-7-15(29)8-10-32)31-22(18(16)12-28)34-19(20(30)33)13-3-5-14(6-4-13)23(24,25)26/h3-6,15,19H,2,7-10,29H2,1H3,(H2,30,33)/t19-/m1/s1

InChIKey:

HCPBFQRBYJPHKZ-LJQANCHMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCc1c(c(nc(c1C#N)S[C@H](c2ccc(cc2)C(F)(F)F)C(=O)N)N3CCC(CC3)N)C#N
OpenEye OEToolkits 2.0.7	CCc1c(c(nc(c1C#N)SC(c2ccc(cc2)C(F)(F)F)C(=O)N)N3CCC(CC3)N)C#N
CACTVS 3.385	CCc1c(C#N)c(S[CH](C(N)=O)c2ccc(cc2)C(F)(F)F)nc(N3CCC(N)CC3)c1C#N
ACDLabs 12.01	FC(F)(F)c1ccc(cc1)C(Sc1nc(c(C#N)c(CC)c1C#N)N1CCC(N)CC1)C(N)=O
CACTVS 3.385	CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccc(cc2)C(F)(F)F)nc(N3CCC(N)CC3)c1C#N

Name:

(2R)-2-{[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethylpyridin-2-yl]sulfanyl}-2-[4-(trifluoromethyl)phenyl]acetamide

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).