BioLiP

PDB

BioLiP

PDB CCD ID:

STN

Number of entries in BioLiP:

Chemical formula:

C8 H15 N O4

InChI:

InChI=1S/C8H15NO4/c1-6(2)3-7(8(11)12)4-9(13)5-10/h5-7,13H,3-4H2,1-2H3,(H,11,12)/t7-/m1/s1

InChIKey:

LFMOJNDZFCHHPV-SSDOTTSWSA-N

SMILES:

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

Name:

2-{[FORMYL(HYDROXY)AMINO]METHYL}-4-METHYLPENTANOIC ACID

DrugBank:

DB03683

ZINC:

ZINC000006352198

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).