BioLiP

PDB

BioLiP

PDB CCD ID:

A1IRL

Number of entries in BioLiP:

Chemical formula:

C17 H25 Cl2 N2 O5 P

InChI:

InChI=1S/C17H25Cl2N2O5P/c1-9(2)7-14(27(24,25)26)16(22)21-15(10(3)4)17(23)20-11-5-6-12(18)13(19)8-11/h5-6,8-10,14-15H,7H2,1-4H3,(H,20,23)(H,21,22)(H2,24,25,26)/t14-,15-/m1/s1

InChIKey:

MGOFXJKMSWJECR-HUUCEWRRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)CC(C(=O)NC(C(C)C)C(=O)Nc1ccc(c(c1)Cl)Cl)P(=O)(O)O
CACTVS 3.385	CC(C)C[C@H](C(=O)N[C@H](C(C)C)C(=O)Nc1ccc(Cl)c(Cl)c1)[P](O)(O)=O
OpenEye OEToolkits 2.0.7	CC(C)C[C@H](C(=O)N[C@H](C(C)C)C(=O)Nc1ccc(c(c1)Cl)Cl)P(=O)(O)O
CACTVS 3.385	CC(C)C[CH](C(=O)N[CH](C(C)C)C(=O)Nc1ccc(Cl)c(Cl)c1)[P](O)(O)=O

Name:

[(2~{R})-1-[[(2~{R})-1-[(3,4-dichlorophenyl)amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]phosphonic acid

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).