BioLiP

PDB

BioLiP

PDB CCD ID:

V7D

Number of entries in BioLiP:

Chemical formula:

C16 H24 N3 O7 P

InChI:

InChI=1S/C16H24N3O7P/c1-2-12(14(22)19-10-13(20)21)26-27(9-8-16(17,18)15(23)24)25-11-6-4-3-5-7-11/h3-7,12H,2,8-10,17-18H2,1H3,(H,19,22)(H,20,21)(H,23,24)/t12-,27-/m0/s1

InChIKey:

TVQHRKKZDSLIPL-JWNZJDHWSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	OC(=O)C(N)(N)CCP(Oc1ccccc1)OC(CC)C(NCC(O)=O)=O
CACTVS 3.385	CC[CH](O[P](CCC(N)(N)C(O)=O)Oc1ccccc1)C(=O)NCC(O)=O
OpenEye OEToolkits 2.0.7	CCC(C(=O)NCC(=O)O)OP(CCC(C(=O)O)(N)N)Oc1ccccc1
OpenEye OEToolkits 2.0.7	CCC(C(=O)NCC(=O)O)O[P@@](CCC(C(=O)O)(N)N)Oc1ccccc1
CACTVS 3.385	CC[C@H](O[P@@](CCC(N)(N)C(O)=O)Oc1ccccc1)C(=O)NCC(O)=O

Name:

2,2-diamino-4-[(S)-({(2S)-1-[(carboxymethyl)amino]-1-oxobutan-2-yl}oxy)(hydroxy)phosphanyl]butanoic 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).