BioLiP

PDB

BioLiP

PDB CCD ID:

X3J

Number of entries in BioLiP:

Chemical formula:

C8 H14 N2 O6

InChI:

InChI=1S/C8H14N2O6/c9-1-2-10-5(11)3-8(16,7(14)15)4-6(12)13/h16H,1-4,9H2,(H,10,11)(H,12,13)(H,14,15)/t8-/m0/s1

InChIKey:

KQWWDTIPDRWKGZ-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	C(CNC(=O)C[C@](CC(=O)O)(C(=O)O)O)N
ACDLabs 10.04	O=C(O)CC(O)(C(=O)O)CC(=O)NCCN
CACTVS 3.352	NCCNC(=O)C[C](O)(CC(O)=O)C(O)=O
CACTVS 3.352	NCCNC(=O)C[C@](O)(CC(O)=O)C(O)=O
OpenEye OEToolkits 1.6.1	C(CNC(=O)CC(CC(=O)O)(C(=O)O)O)N

Name:

(2S)-2-{2-[(2-AMINOETHYL)AMINO]-2-OXOETHYL}-2-HYDROXYBUTANEDIOIC ACID;
5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE

ZINC:

ZINC000064744242

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).