BioLiP

PDB

BioLiP

PDB CCD ID:

A1AAG

Number of entries in BioLiP:

Chemical formula:

C14 H25 N2 O8 P

InChI:

InChI=1S/C14H25N2O8P/c1-3-15-13(20)11(16-9(2)17)6-7-25(23,24)8-10(14(21)22)4-5-12(18)19/h10-11H,3-8H2,1-2H3,(H,15,20)(H,16,17)(H,18,19)(H,21,22)(H,23,24)/t10-,11+/m1/s1

InChIKey:

FBTVOHNDHFNRHH-MNOVXSKESA-N

SMILES:

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

Name:

(2S)-2-{[(S)-[(3S)-3-acetamido-4-(ethylamino)-4-oxobutyl](hydroxy)phosphoryl]methyl}pentanedioic 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).