BioLiP

PDB

BioLiP

PDB CCD ID:

LJ8

Number of entries in BioLiP:

Chemical formula:

C18 H28 N O5 P

InChI:

InChI=1S/C18H28NO5P/c1-14(7-8-15-5-3-2-4-6-15)11-12-25(23,24)13-16(18(21)22)9-10-17(19)20/h2-6,14,16H,7-13H2,1H3,(H2,19,20)(H,21,22)(H,23,24)/t14-,16+/m0/s1

InChIKey:

QVWDMOWNQBVUFQ-GOEBONIOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@@H](CCc1ccccc1)CC[P](O)(=O)C[C@@H](CCC(N)=O)C(O)=O
OpenEye OEToolkits 2.0.7	C[C@@H](CCc1ccccc1)CCP(=O)(C[C@@H](CCC(=O)N)C(=O)O)O
CACTVS 3.385	C[CH](CCc1ccccc1)CC[P](O)(=O)C[CH](CCC(N)=O)C(O)=O
OpenEye OEToolkits 2.0.7	CC(CCc1ccccc1)CCP(=O)(CC(CCC(=O)N)C(=O)O)O

Name:

(2~{S})-5-azanyl-2-[[[(3~{S})-3-methyl-5-phenyl-pentyl]-oxidanyl-phosphoryl]methyl]-5-oxidanylidene-pentanoic 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).