BioLiP

PDB

BioLiP

PDB CCD ID:

0BK

Number of entries in BioLiP:

Chemical formula:

C20 H23 F2 N5 O4 S

InChI:

InChI=1S/C20H23F2N5O4S/c1-19(32(3,29)30)6-7-20(10-21,27-18(19)23)13-8-12(4-5-14(13)22)26-17(28)15-9-16(31-2)25-11-24-15/h4-5,8-9,11H,6-7,10H2,1-3H3,(H2,23,27)(H,26,28)/t19-,20-/m1/s1

InChIKey:

XXQXCRMADCRFEB-WOJBJXKFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1(CCC(N=C1N)(CF)c2cc(ccc2F)NC(=O)c3cc(ncn3)OC)S(=O)(=O)C
ACDLabs 12.01	FCC1(CCC(C)(C(N)=N1)S(C)(=O)=O)c1cc(NC(=O)c2cc(OC)ncn2)ccc1F
OpenEye OEToolkits 2.0.7	C[C@]1(CC[C@@](N=C1N)(CF)c2cc(ccc2F)NC(=O)c3cc(ncn3)OC)S(=O)(=O)C
CACTVS 3.385	COc1cc(ncn1)C(=O)Nc2ccc(F)c(c2)[C@]3(CF)CC[C@](C)(C(=N3)N)[S](C)(=O)=O
CACTVS 3.385	COc1cc(ncn1)C(=O)Nc2ccc(F)c(c2)[C]3(CF)CC[C](C)(C(=N3)N)[S](C)(=O)=O

Name:

N-{3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-(methanesulfonyl)-5-methyl-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl}-6-methoxypyrimidine-4-carboxamide

ChEMBL:

CHEMBL5082356

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).