BioLiP

PDB

BioLiP

PDB CCD ID:

7MR

Number of entries in BioLiP:

Chemical formula:

C16 H15 F3 N2 O5 S

InChI:

InChI=1S/C16H15F3N2O5S/c17-16(18,19)15(20,14(22)21-23)10-27(24,25)13-8-6-12(7-9-13)26-11-4-2-1-3-5-11/h1-9,23H,10,20H2,(H,21,22)/t15-/m1/s1

InChIKey:

MKRPIBSCGZAUCH-OAHLLOKOSA-N

SMILES:

Software	SMILES
CACTVS 3.341	N[C](C[S](=O)(=O)c1ccc(Oc2ccccc2)cc1)(C(=O)NO)C(F)(F)F
OpenEye OEToolkits 1.5.0	c1ccc(cc1)Oc2ccc(cc2)S(=O)(=O)CC(C(=O)NO)(C(F)(F)F)N
OpenEye OEToolkits 1.5.0	c1ccc(cc1)Oc2ccc(cc2)S(=O)(=O)C[C@@](C(=O)NO)(C(F)(F)F)N
ACDLabs 10.04	FC(F)(F)C(C(=O)NO)(N)CS(=O)(=O)c2ccc(Oc1ccccc1)cc2
CACTVS 3.341	N[C@](C[S](=O)(=O)c1ccc(Oc2ccccc2)cc1)(C(=O)NO)C(F)(F)F

Name:

(2R)-2-AMINO-3,3,3-TRIFLUORO-N-HYDROXY-2-{[(4-PHENOXYPHENYL)SULFONYL]METHYL}PROPANAMIDE

DrugBank:

DB07246

ZINC:

ZINC000016052326

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).