BioLiP

PDB

BioLiP

PDB CCD ID:

HMI

Number of entries in BioLiP:

Chemical formula:

C7 H13 N O4

InChI:

InChI=1S/C7H13NO4/c1-4(2)3-5(7(10)11)6(9)8-12/h4-5,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t5-/m1/s1

InChIKey:

CINIOMOBGSHXRK-RXMQYKEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)CC(C(=O)NO)C(=O)O
CACTVS 3.341	CC(C)C[C@@H](C(O)=O)C(=O)NO
OpenEye OEToolkits 1.5.0	CC(C)C[C@H](C(=O)NO)C(=O)O
CACTVS 3.341	CC(C)C[CH](C(O)=O)C(=O)NO
ACDLabs 10.04	O=C(NO)C(C(=O)O)CC(C)C

Name:

2-HYDROXYCARBAMOYL-4-METHYL-PENTANOIC ACID

DrugBank:

DB02326

ZINC:

ZINC000003870806

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).