BioLiP

PDB

BioLiP

PDB CCD ID:

XI5

Number of entries in BioLiP:

Chemical formula:

C19 H29 N2 O6 P

InChI:

InChI=1S/C19H29N2O6P/c1-11(2)10-16(28(25,26)27)18(23)21-17(12(3)4)19(24)20-15-8-6-14(7-9-15)13(5)22/h6-9,11-12,16-17H,10H2,1-5H3,(H,20,24)(H,21,23)(H2,25,26,27)/t16-,17-/m0/s1

InChIKey:

NDYKWZBIJQYUHB-IRXDYDNUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)CC(C(=O)NC(C(C)C)C(=O)Nc1ccc(cc1)C(=O)C)P(=O)(O)O
OpenEye OEToolkits 2.0.7	CC(C)C[C@@H](C(=O)NC(C(C)C)C(=O)Nc1ccc(cc1)C(=O)C)P(=O)(O)O
CACTVS 3.385	CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)Nc1ccc(cc1)C(C)=O)[P](O)(O)=O
CACTVS 3.385	CC(C)C[CH](C(=O)N[CH](C(C)C)C(=O)Nc1ccc(cc1)C(C)=O)[P](O)(O)=O

Name:

[(2~{S})-1-[[1-[(4-ethanoylphenyl)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).