BioLiP

PDB

BioLiP

PDB CCD ID:

AR7

Number of entries in BioLiP:

Chemical formula:

C6 H17 N4 O2

InChI:

InChI=1S/C6H16N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4-5,11-12H,1-3,7H2,(H4,8,9,10)/p+1/t4-/m0/s1

InChIKey:

GJQTZIGWTNAHJO-BYPYZUCNSA-O

SMILES:

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

Name:

amino{[(4S)-4-amino-5,5-dihydroxypentyl]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).