BioLiP

PDB

BioLiP

PDB CCD ID:

S37

Number of entries in BioLiP:

Chemical formula:

C12 H20 N O9 P

InChI:

InChI=1S/C12H20NO9P/c1-7(14)13-9(12(19)20)4-5-23(21,22)6-8(11(17)18)2-3-10(15)16/h8-9H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)/t8-,9+/m1/s1

InChIKey:

PTZXXIYPZPFQTH-BDAKNGLRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)NC(CCP(=O)(CC(CCC(=O)O)C(=O)O)O)C(=O)O
OpenEye OEToolkits 2.0.7	CC(=O)N[C@@H](CCP(=O)(C[C@@H](CCC(=O)O)C(=O)O)O)C(=O)O
CACTVS 3.385	CC(=O)N[CH](CC[P](O)(=O)C[CH](CCC(O)=O)C(O)=O)C(O)=O
CACTVS 3.385	CC(=O)N[C@@H](CC[P](O)(=O)C[C@@H](CCC(O)=O)C(O)=O)C(O)=O

Name:

(2~{S})-2-[[[(3~{S})-3-acetamido-4-oxidanyl-4-oxidanylidene-butyl]-oxidanyl-phosphoryl]methyl]pentanedioic acid

ZINC:

ZINC000096927911

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).