BioLiP

PDB

BioLiP

PDB CCD ID:

4J5

Number of entries in BioLiP:

Chemical formula:

C5 H13 N4 O2

InChI:

InChI=1S/C5H12N4O2/c6-3(4(10)11)1-2-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/p+1/t3-/m0/s1

InChIKey:

IFPQOXNWLSRZKX-VKHMYHEASA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	C(CNC(=[NH2+])N)C(C(=O)O)N
CACTVS 3.385	N[C@@H](CCNC(N)=[NH2+])C(O)=O
ACDLabs 12.01	OC(=O)C(N)CCNC(=[N@H2+])N
CACTVS 3.385	N[CH](CCNC(N)=[NH2+])C(O)=O
OpenEye OEToolkits 1.7.6	C(CNC(=[NH2+])N)[C@@H](C(=O)O)N

Name:

amino{[(3S)-3-amino-3-carboxypropyl]amino}methaniminium

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).