BioLiP

PDB

BioLiP

PDB CCD ID:

H7I

Number of entries in BioLiP:

Chemical formula:

C12 H21 N3 O4

InChI:

InChI=1S/C12H21N3O4/c1-14-9(4-5-11(17)18)12(19)15-6-2-3-8(15)7-10(13)16/h8-9,14H,2-7H2,1H3,(H2,13,16)(H,17,18)/t8-,9-/m0/s1

InChIKey:

IJESADAJOPKBFE-IUCAKERBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNC(CCC(=O)O)C(=O)N1CCCC1CC(=O)N
OpenEye OEToolkits 2.0.7	CN[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1CC(=O)N
CACTVS 3.385	CN[C@@H](CCC(O)=O)C(=O)N1CCC[C@H]1CC(N)=O
CACTVS 3.385	CN[CH](CCC(O)=O)C(=O)N1CCC[CH]1CC(N)=O

Name:

(4~{S})-5-[(2~{S})-2-(2-azanyl-2-oxidanylidene-ethyl)pyrrolidin-1-yl]-4-(methylamino)-5-oxidanylidene-pentanoic 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).