BioLiP

PDB

BioLiP

PDB CCD ID:

IZE

Number of entries in BioLiP:

Chemical formula:

C21 H16 F6 N4 O4 S

InChI:

InChI=1S/C21H16F6N4O4S/c22-20(23,24)12-5-6-13-14(8-12)29-18(28-13)15(30-19(33)21(25,26)27)7-10-1-3-11(4-2-10)16-9-17(32)31-36(16,34)35/h1-6,8,15-16H,7,9H2,(H,28,29)(H,30,33)(H,31,32)/t15-,16-/m0/s1

InChIKey:

ZQCICORKZRLKMU-HOTGVXAUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(ccc1CC(c2[nH]c3ccc(cc3n2)C(F)(F)F)NC(=O)C(F)(F)F)C4CC(=O)NS4(=O)=O
OpenEye OEToolkits 1.5.0	c1cc(ccc1C[C@@H](c2[nH]c3ccc(cc3n2)C(F)(F)F)NC(=O)C(F)(F)F)[C@@H]4CC(=O)NS4(=O)=O
CACTVS 3.341	FC(F)(F)C(=O)N[C@@H](Cc1ccc(cc1)[C@@H]2CC(=O)N[S]2(=O)=O)c3[nH]c4ccc(cc4n3)C(F)(F)F
CACTVS 3.341	FC(F)(F)C(=O)N[CH](Cc1ccc(cc1)[CH]2CC(=O)N[S]2(=O)=O)c3[nH]c4ccc(cc4n3)C(F)(F)F
ACDLabs 10.04	O=C4NS(=O)(=O)C(c1ccc(cc1)CC(c2nc3cc(ccc3n2)C(F)(F)F)NC(=O)C(F)(F)F)C4

Name:

N-{(1S)-2-{4-[(5R)-1,1-DIOXIDO-3-OXOISOTHIAZOLIDIN-5-YL]PHENYL}-1-[5-(TRIFLUOROMETHYL)-1H-BENZIMIDAZOL-2-YL]ETHYL}-2,2,2-TRIFLUOROACETAMIDE

ZINC:

ZINC000016051911

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).