BioLiP

PDB

BioLiP

PDB CCD ID:

6QC

Number of entries in BioLiP:

Chemical formula:

C21 H36 N3 O5 P

InChI:

InChI=1S/C21H36N3O5P/c1-15(2)11-19(20(25)22-12-17(5)16(3)4)24-30(27,28)14-23-21(26)29-13-18-9-7-6-8-10-18/h6-10,15-17,19H,11-14H2,1-5H3,(H,22,25)(H,23,26)(H2,24,27,28)/t17-,19-/m0/s1

InChIKey:

JBYBUNCIQMPTHL-HKUYNNGSSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	CC(C)CC(C(=O)NCC(C)C(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O
CACTVS 3.385	CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NC[CH](C)C(C)C
OpenEye OEToolkits 2.0.5	C[C@@H](CNC(=O)[C@H](CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O)C(C)C
CACTVS 3.385	CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NC[C@H](C)C(C)C

Name:

~{N}-[(2~{S})-1-[[(2~{R})-2,3-dimethylbutyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid;
JC148

ZINC:

ZINC000584904729

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).