BioLiP

PDB

BioLiP

PDB CCD ID:

0MG

Number of entries in BioLiP:

Chemical formula:

C7 H15 N4 O3

InChI:

InChI=1S/C7H14N4O3/c8-4(5(12)6(13)14)2-1-3-11-7(9)10/h4H,1-3,8H2,(H,13,14)(H4,9,10,11)/p+1/t4-/m0/s1

InChIKey:

AUQVKRMFIITHQU-BYPYZUCNSA-O

SMILES:

Software	SMILES
CACTVS 3.370	N[C@@H](CCCNC(N)=[NH2+])C(=O)C(O)=O
OpenEye OEToolkits 1.7.0	C(C[C@@H](C(=O)C(=O)O)N)CNC(=[NH2+])N
ACDLabs 12.01	O=C(C(=O)O)C(N)CCCNC(=[NH2+])\N
CACTVS 3.370	N[CH](CCCNC(N)=[NH2+])C(=O)C(O)=O
OpenEye OEToolkits 1.7.0	C(CC(C(=O)C(=O)O)N)CNC(=[NH2+])N

Name:

amino{[(4S)-4-amino-5-carboxy-5-oxopentyl]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).