BioLiP

PDB

BioLiP

PDB CCD ID:

DLI

Number of entries in BioLiP:

Chemical formula:

C21 H19 F3 N4 O2 S

InChI:

InChI=1S/C21H19F3N4O2S/c1-31(29,30)13-4-2-3-12(5-13)20-8-21(27-11-26-20)28-9-15(19(25)10-28)14-6-17(23)18(24)7-16(14)22/h2-8,11,15,19H,9-10,25H2,1H3/t15-,19+/m1/s1

InChIKey:

OAWGQHXWGXOUKV-BEFAXECRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CS(=O)(=O)c1cccc(c1)c2cc(ncn2)N3CC(C(C3)N)c4cc(c(cc4F)F)F
OpenEye OEToolkits 1.5.0	CS(=O)(=O)c1cccc(c1)c2cc(ncn2)N3C[C@@H]([C@H](C3)N)c4cc(c(cc4F)F)F
ACDLabs 10.04	O=S(=O)(c1cccc(c1)c2ncnc(c2)N4CC(c3cc(F)c(F)cc3F)C(N)C4)C
CACTVS 3.341	C[S](=O)(=O)c1cccc(c1)c2cc(ncn2)N3C[C@H](N)[C@H](C3)c4cc(F)c(F)cc4F
CACTVS 3.341	C[S](=O)(=O)c1cccc(c1)c2cc(ncn2)N3C[CH](N)[CH](C3)c4cc(F)c(F)cc4F

Name:

(3R,4S)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE

ChEMBL:

CHEMBL1232261

DrugBank:

DB07666

ZINC:

ZINC000014958755

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).