BioLiP

PDB

BioLiP

PDB CCD ID:

EU0

Number of entries in BioLiP:

Chemical formula:

C6 H14 N3 O2

InChI:

InChI=1S/C6H13N3O2/c1-3(2)4(5(10)11)9-6(7)8/h3-4H,1-2H3,(H,10,11)(H4,7,8,9)/p+1/t4-/m0/s1

InChIKey:

KRDSZDZVHLBUMZ-BYPYZUCNSA-O

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)[CH](NC(N)=[NH2+])C(O)=O
OpenEye OEToolkits 2.0.7	CC(C)[C@@H](C(=O)O)NC(=[NH2+])N
CACTVS 3.385	CC(C)[C@H](NC(N)=[NH2+])C(O)=O
OpenEye OEToolkits 2.0.7	CC(C)C(C(=O)O)NC(=[NH2+])N

Name:

1-[(2~{S})-3-methyl-1-oxidanylidene-butan-2-yl]guanidine

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).