BioLiP

PDB

BioLiP

PDB CCD ID:

W81

Number of entries in BioLiP:

Chemical formula:

C9 H13 N O3

InChI:

InChI=1S/C9H13NO3/c1-2-13-7-5-3-4-6(8(7)10)9(11)12/h3-5,7-8H,2,10H2,1H3,(H,11,12)/t7-,8-/m1/s1

InChIKey:

UOFNVIJXMFQHDJ-HTQZYQBOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CCOC1C=CC=C(C1[NH3+])C(=O)[O-]
CACTVS 3.385	CCO[CH]1C=CC=C([CH]1[NH3+])C([O-])=O
CACTVS 3.385	CCO[C@@H]1C=CC=C([C@H]1[NH3+])C([O-])=O
OpenEye OEToolkits 1.7.6	CCO[C@@H]1C=CC=C([C@H]1[NH3+])C(=O)[O-]
ACDLabs 12.01	C(OC1C=CC=C(C(=O)[O-])C1[NH3+])C

Name:

(5R,6R)-6-azaniumyl-5-ethoxycyclohexa-1,3-diene-1-carboxylate

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).