BioLiP

PDB

BioLiP

PDB CCD ID:

QJO

Number of entries in BioLiP:

Chemical formula:

C9 H10 F2 N4 O4 S

InChI:

InChI=1S/C9H10F2N4O4S/c10-9(11)1-6(7(16)17)15(4-9)20(18,19)5-2-13-8(12)14-3-5/h2-3,6H,1,4H2,(H,16,17)(H2,12,13,14)/t6-/m0/s1

InChIKey:

UFHUWHHAKBBFLR-LURJTMIESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c(cnc(n1)N)S(=O)(=O)N2CC(CC2C(=O)O)(F)F
CACTVS 3.385	Nc1ncc(cn1)[S](=O)(=O)N2CC(F)(F)C[CH]2C(O)=O
CACTVS 3.385	Nc1ncc(cn1)[S](=O)(=O)N2CC(F)(F)C[C@H]2C(O)=O
ACDLabs 12.01	FC1(F)CC(C(=O)O)N(C1)S(=O)(=O)c1cnc(N)nc1
OpenEye OEToolkits 2.0.7	c1c(cnc(n1)N)S(=O)(=O)N2CC(C[C@H]2C(=O)O)(F)F

Name:

1-(2-aminopyrimidine-5-sulfonyl)-4,4-difluoro-L-proline

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).