BioLiP

PDB

BioLiP

PDB CCD ID:

FM8

Number of entries in BioLiP:

Chemical formula:

C19 H19 Cl2 N4 O5 P

InChI:

InChI=1S/C19H19Cl2N4O5P/c20-16-6-5-13(9-17(16)21)18(31(28,29)30)7-8-25(27)19(26)15-4-2-1-3-14(15)10-24-12-22-11-23-24/h1-6,9,11-12,18,27H,7-8,10H2,(H2,28,29,30)/t18-/m0/s1

InChIKey:

CGKYBZFXVQNZBL-SFHVURJKSA-N

SMILES:

Software	SMILES
CACTVS 3.370	ON(CC[CH](c1ccc(Cl)c(Cl)c1)[P](O)(O)=O)C(=O)c2ccccc2Cn3cncn3
OpenEye OEToolkits 1.7.6	c1ccc(c(c1)Cn2cncn2)C(=O)N(CC[C@@H](c3ccc(c(c3)Cl)Cl)P(=O)(O)O)O
CACTVS 3.370	ON(CC[C@@H](c1ccc(Cl)c(Cl)c1)[P](O)(O)=O)C(=O)c2ccccc2Cn3cncn3
ACDLabs 12.01	Clc1ccc(cc1Cl)C(P(=O)(O)O)CCN(O)C(=O)c2ccccc2Cn3ncnc3
OpenEye OEToolkits 1.7.6	c1ccc(c(c1)Cn2cncn2)C(=O)N(CCC(c3ccc(c(c3)Cl)Cl)P(=O)(O)O)O

Name:

[(1S)-1-(3,4-dichlorophenyl)-3-{hydroxy[2-(1H-1,2,4-triazol-1-ylmethyl)benzoyl]amino}propyl]phosphonic acid

ZINC:

ZINC000096273634

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).