BioLiP

PDB

BioLiP

PDB CCD ID:

U9B

Number of entries in BioLiP:

Chemical formula:

C16 H27 N2 O4 P

InChI:

InChI=1S/C16H25N2O4P/c17-9-5-4-8-16(15(19)20)13-18(10-11-23(16,21)22)12-14-6-2-1-3-7-14/h1-3,6-7H,4-5,8-13,17H2,(H,19,20)(H,21,22)/p+2/t16-/m0/s1

InChIKey:

ZNSVXALGZJWZDW-INIZCTEOSA-P

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C[NH+]2CCP(=O)(C(C2)(CCCC[NH3+])C(=O)O)O
CACTVS 3.385	[NH3+]CCCC[C@]1(C[NH+](CC[P]1(O)=O)Cc2ccccc2)C(O)=O
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C[N@@H+]2CCP(=O)([C@](C2)(CCCC[NH3+])C(=O)O)O
CACTVS 3.385	[NH3+]CCCC[C]1(C[NH+](CC[P]1(O)=O)Cc2ccccc2)C(O)=O

Name:

(1R,3S)-3-(4-ammoniobutyl)-1-benzyl-1,4-azaphosphinan-1-ium-3-carboxylate 4,4-dioxide;
4-[(1~{R},3~{S})-3-carboxy-4-oxidanyl-4-oxidanylidene-1-(phenylmethyl)-1,4$l^{5}-azaphosphinan-1-ium-3-yl]butylazanium

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).