BioLiP

PDB

BioLiP

PDB CCD ID:

XFW

Number of entries in BioLiP:

Chemical formula:

C5 H13 N3 O2

InChI:

InChI=1S/C5H13N3O2/c6-3(5(9)10)1-2-4(7)8/h3-4H,1-2,6-8H2,(H,9,10)/t3-/m0/s1

InChIKey:

JBMDZSNFTLLGKG-VKHMYHEASA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)C(N)CCC(N)N
CACTVS 3.385	NC(N)CC[CH](N)C(O)=O
OpenEye OEToolkits 1.9.2	C(CC(N)N)C(C(=O)O)N
OpenEye OEToolkits 1.9.2	C(CC(N)N)[C@@H](C(=O)O)N
CACTVS 3.385	NC(N)CC[C@H](N)C(O)=O

Name:

(2S)-2,5,5-tris(azanyl)pentanoic acid

ZINC:

ZINC000098209608

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).