BioLiP

PDB

BioLiP

PDB CCD ID:

8JH

Number of entries in BioLiP:

Chemical formula:

C19 H33 N4 O5 P

InChI:

InChI=1S/C19H33N4O5P/c1-15(2)12-17(18(24)21-11-7-6-10-20)23-29(26,27)14-22-19(25)28-13-16-8-4-3-5-9-16/h3-5,8-9,15,17H,6-7,10-14,20H2,1-2H3,(H,21,24)(H,22,25)(H2,23,26,27)/t17-/m0/s1

InChIKey:

NELYNJBBQIDLOY-KRWDZBQOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)C[C@@H](C(=O)NCCCCN)NP(=O)(CNC(=O)OCc1ccccc1)O
OpenEye OEToolkits 2.0.6	CC(C)CC(C(=O)NCCCCN)NP(=O)(CNC(=O)OCc1ccccc1)O
CACTVS 3.385	CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCCCCN
CACTVS 3.385	CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCCCCN

Name:

~{N}-[(2~{S})-1-(4-azanylbutylamino)-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid

ChEMBL:

CHEMBL4089641

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).