BioLiP

PDB

BioLiP

PDB CCD ID:

FM6

Number of entries in BioLiP:

Chemical formula:

C16 H16 Cl2 N O5 P

InChI:

InChI=1S/C16H16Cl2NO5P/c17-13-7-6-12(10-14(13)18)15(25(22,23)24)8-9-19(21)16(20)11-4-2-1-3-5-11/h1-7,10,15,21H,8-9H2,(H2,22,23,24)/t15-/m0/s1

InChIKey:

ZQCVCGYWPNFEAH-HNNXBMFYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1ccc(cc1)C(=O)N(CCC(c2ccc(c(c2)Cl)Cl)P(=O)(O)O)O
OpenEye OEToolkits 1.9.2	c1ccc(cc1)C(=O)N(CC[C@@H](c2ccc(c(c2)Cl)Cl)P(=O)(O)O)O
CACTVS 3.385	ON(CC[C@@H](c1ccc(Cl)c(Cl)c1)[P](O)(O)=O)C(=O)c2ccccc2
CACTVS 3.385	ON(CC[CH](c1ccc(Cl)c(Cl)c1)[P](O)(O)=O)C(=O)c2ccccc2
ACDLabs 12.01	Clc1ccc(cc1Cl)C(CCN(O)C(=O)c2ccccc2)P(=O)(O)O

Name:

[(1S)-1-(3,4-dichlorophenyl)-3-[oxidanyl(phenylcarbonyl)amino]propyl]phosphonic acid;
[3-[benzoyl(hydroxy)amino]-1-(3,4-dichlorophenyl)propyl]phosphonic acid

ZINC:

ZINC000096273640

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).