BioLiP

PDB

BioLiP

PDB CCD ID:

FM7

Number of entries in BioLiP:

Chemical formula:

C23 H20 Cl2 F3 N2 O5 P

InChI:

InChI=1S/C23H20Cl2F3N2O5P/c24-18-9-8-14(12-19(18)25)21(36(33,34)35)10-11-30(32)22(31)17-6-1-2-7-20(17)29-16-5-3-4-15(13-16)23(26,27)28/h1-9,12-13,21,29,32H,10-11H2,(H2,33,34,35)/t21-/m0/s1

InChIKey:

UCTDTGFTTGTERG-NRFANRHFSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1ccc(cc1Cl)C(CCN(O)C(=O)c3ccccc3Nc2cc(ccc2)C(F)(F)F)P(=O)(O)O
OpenEye OEToolkits 1.9.2	c1ccc(c(c1)C(=O)N(CC[C@@H](c2ccc(c(c2)Cl)Cl)P(=O)(O)O)O)Nc3cccc(c3)C(F)(F)F
OpenEye OEToolkits 1.9.2	c1ccc(c(c1)C(=O)N(CCC(c2ccc(c(c2)Cl)Cl)P(=O)(O)O)O)Nc3cccc(c3)C(F)(F)F
CACTVS 3.385	ON(CC[C@@H](c1ccc(Cl)c(Cl)c1)[P](O)(O)=O)C(=O)c2ccccc2Nc3cccc(c3)C(F)(F)F
CACTVS 3.385	ON(CC[CH](c1ccc(Cl)c(Cl)c1)[P](O)(O)=O)C(=O)c2ccccc2Nc3cccc(c3)C(F)(F)F

Name:

[(1S)-1-(3,4-dichlorophenyl)-3-[oxidanyl-[2-[[3-(trifluoromethyl)phenyl]amino]phenyl]carbonyl-amino]propyl]phosphonic acid

ZINC:

ZINC000096273636

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).