BioLiP

PDB

BioLiP

PDB CCD ID:

R0K

Number of entries in BioLiP:

Chemical formula:

C11 H18 N2 O7

InChI:

InChI=1S/C11H18N2O7/c12-6(10(17)18)4-5-8(14)13-7(11(19)20)2-1-3-9(15)16/h6-7H,1-5,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t6-,7-/m0/s1

InChIKey:

BNHWWOOHGADOAL-BQBZGAKWSA-N

SMILES:

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

Name:

(2~{S})-2-[[(4~{S})-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]hexanedioic 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).