BioLiP

PDB

BioLiP

PDB CCD ID:

MA9

Number of entries in BioLiP:

Chemical formula:

C22 H21 F3 N4 O2 S

InChI:

InChI=1S/C22H21F3N4O2S/c1-32(30,31)14-4-2-3-13(7-14)21-10-22(28-12-27-21)29-6-5-15(20(26)11-29)16-8-18(24)19(25)9-17(16)23/h2-4,7-10,12,15,20H,5-6,11,26H2,1H3/t15-,20+/m1/s1

InChIKey:

GOBIXGZJSMAOFV-QRWLVFNGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CS(=O)(=O)c1cccc(c1)c2cc(ncn2)N3CCC(C(C3)N)c4cc(c(cc4F)F)F
OpenEye OEToolkits 1.5.0	CS(=O)(=O)c1cccc(c1)c2cc(ncn2)N3CC[C@@H]([C@H](C3)N)c4cc(c(cc4F)F)F
CACTVS 3.341	C[S](=O)(=O)c1cccc(c1)c2cc(ncn2)N3CC[CH]([CH](N)C3)c4cc(F)c(F)cc4F
CACTVS 3.341	C[S](=O)(=O)c1cccc(c1)c2cc(ncn2)N3CC[C@@H]([C@@H](N)C3)c4cc(F)c(F)cc4F
ACDLabs 10.04	O=S(=O)(c1cccc(c1)c2ncnc(c2)N4CCC(c3cc(F)c(F)cc3F)C(N)C4)C

Name:

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

ChEMBL:

CHEMBL1234200

DrugBank:

DB08164

ZINC:

ZINC000014958825

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).