BioLiP

PDB

BioLiP

PDB CCD ID:

NTC

Number of entries in BioLiP:

Chemical formula:

C5 H7 N O7

InChI:

InChI=1S/C5H7NO7/c7-3(8)1-5(11,4(9)10)2-6(12)13/h11H,1-2H2,(H,7,8)(H,9,10)/t5-/m1/s1

InChIKey:

MTIGFRIXIPBOPZ-RXMQYKEDSA-N

SMILES:

Software	SMILES
CACTVS 3.341	OC(=O)C[C@@](O)(C[N+]([O-])=O)C(O)=O
OpenEye OEToolkits 1.5.0	C(C(=O)O)C(C[N+](=O)[O-])(C(=O)O)O
CACTVS 3.341	OC(=O)C[C](O)(C[N+]([O-])=O)C(O)=O
ACDLabs 10.04	O=C(O)CC(O)(C(=O)O)C[N+](=O)[O-]
OpenEye OEToolkits 1.5.0	C(C(=O)O)[C@@](C[N+](=O)[O-])(C(=O)O)O

Name:

2-HYDROXY-2-NITROMETHYL SUCCINIC ACID

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).