BioLiP

PDB

BioLiP

PDB CCD ID:

A1D8S

Number of entries in BioLiP:

Chemical formula:

C8 H13 N3 O3

InChI:

InChI=1S/C8H13N3O3/c9-3-5(10)1-4-2-6(8(13)14)11-7(4)12/h3-6,9H,1-2,10H2,(H,11,12)(H,13,14)/b9-3-/t4-,5-,6-/m0/s1

InChIKey:

XOIOGZLOYQIXIP-BWWWCELDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C1C(C(=O)NC1C(=O)O)CC(C=N)N
OpenEye OEToolkits 2.0.7	[H]/N=C\[C@H](C[C@H]1C[C@H](NC1=O)C(=O)O)N
CACTVS 3.385	N[C@@H](C[C@H]1C[C@H](NC1=O)C(O)=O)C=N
CACTVS 3.385	N[CH](C[CH]1C[CH](NC1=O)C(O)=O)C=N

Name:

(2~{S},4~{S})-4-[(2~{S})-2-azanyl-3-azanylidene-propyl]-5-oxidanylidene-pyrrolidine-2-carboxylic 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).