BioLiP

PDB

BioLiP

PDB CCD ID:

56W

Number of entries in BioLiP:

Chemical formula:

C14 H25 N2 O9 P

InChI:

InChI=1S/C14H25N2O9P/c1-8(17)16-11(14(22)23)5-6-26(24,25)7-9(12(18)19)3-2-4-10(15)13(20)21/h9-11H,2-7,15H2,1H3,(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25)/t9-,10+,11+/m0/s1

InChIKey:

AWMPEAXWUINOES-HBNTYKKESA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)N[C@H](CC[P](O)(=O)C[C@H](CCC[C@@H](N)C(O)=O)C(O)=O)C(O)=O
ACDLabs 12.01	C(CCC(C(=O)O)CP(CCC(C(=O)O)NC(=O)C)(=O)O)C(C(=O)O)N
OpenEye OEToolkits 1.9.2	CC(=O)N[C@H](CCP(=O)(C[C@H](CCC[C@H](C(=O)O)N)C(=O)O)O)C(=O)O
OpenEye OEToolkits 1.9.2	CC(=O)NC(CCP(=O)(CC(CCCC(C(=O)O)N)C(=O)O)O)C(=O)O
CACTVS 3.385	CC(=O)N[CH](CC[P](O)(=O)C[CH](CCC[CH](N)C(O)=O)C(O)=O)C(O)=O

Name:

(2R,6R)-2-{[(R)-[(3R)-3-(acetylamino)-3-carboxypropyl](hydroxy)phosphoryl]methyl}-6-aminoheptanedioic acid

ZINC:

ZINC000263620252

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).