BioLiP

PDB

BioLiP

PDB CCD ID:

JC2

Number of entries in BioLiP:

Chemical formula:

C19 H31 N4 O7 P

InChI:

InChI=1S/C19H31N4O7P/c1-13(2)10-16(17(24)22-15(8-9-20)18(25)26)23-31(28,29)12-21-19(27)30-11-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12,20H2,1-2H3,(H,21,27)(H,22,24)(H,25,26)(H2,23,28,29)/t15-,16-/m0/s1

InChIKey:

MUFQKMHBCUDSGW-HOTGVXAUSA-N

SMILES:

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

Name:

(2~{S})-4-azanyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]butanoic acid

ChEMBL:

CHEMBL4062580

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).