BioLiP

PDB

BioLiP

PDB CCD ID:

B3Q

Number of entries in BioLiP:

Chemical formula:

C6 H12 N2 O3

InChI:

InChI=1S/C6H12N2O3/c7-4(3-6(10)11)1-2-5(8)9/h4H,1-3,7H2,(H2,8,9)(H,10,11)/t4-/m0/s1

InChIKey:

IDNSGZOFDGAHTI-BYPYZUCNSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(N)CCC(N)CC(=O)O
OpenEye OEToolkits 1.5.0	C(CC(=O)N)C(CC(=O)O)N
CACTVS 3.341	N[CH](CCC(N)=O)CC(O)=O
CACTVS 3.341	N[C@@H](CCC(N)=O)CC(O)=O
OpenEye OEToolkits 1.5.0	C(CC(=O)N)[C@@H](CC(=O)O)N

Name:

(3S)-3,6-diamino-6-oxohexanoic acid;
(S)-beta-3-homoglutamine

ChEMBL:

CHEMBL332030

ZINC:

ZINC000002386813

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).