BioLiP

PDB

BioLiP

PDB CCD ID:

F3L

Number of entries in BioLiP:

Chemical formula:

C17 H16 Cl F N4 O4 S

InChI:

InChI=1S/C17H16ClFN4O4S/c18-12-2-4-16(22-7-12)28(25,26)23-8-15(17(24,9-21)10-23)27-13-3-1-11(6-20)14(19)5-13/h1-5,7,15,24H,8-10,21H2/t15-,17-/m0/s1

InChIKey:

IQEGRQYYSXOUJI-RDJZCZTQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(cc1OC2CN(CC2(CN)O)S(=O)(=O)c3ccc(cn3)Cl)F)C#N
CACTVS 3.385	NC[C]1(O)CN(C[CH]1Oc2ccc(C#N)c(F)c2)[S](=O)(=O)c3ccc(Cl)cn3
OpenEye OEToolkits 2.0.7	c1cc(c(cc1O[C@H]2CN(C[C@]2(CN)O)S(=O)(=O)c3ccc(cn3)Cl)F)C#N
CACTVS 3.385	NC[C@]1(O)CN(C[C@@H]1Oc2ccc(C#N)c(F)c2)[S](=O)(=O)c3ccc(Cl)cn3

Name:

4-[(3~{S},4~{S})-4-(aminomethyl)-1-(5-chloranylpyridin-2-yl)sulfonyl-4-oxidanyl-pyrrolidin-3-yl]oxy-2-fluoranyl-benzenecarbonitrile;
4-[(3S,4S)-4-(aminomethyl)-1-(5-chloropyridin-2-yl)sulfonyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile;
CHEMBL4550510

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).