BioLiP

PDB

BioLiP

PDB CCD ID:

NNV

Number of entries in BioLiP:

Chemical formula:

C14 H14 N2 O4

InChI:

InChI=1S/C14H14N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-2,5-8,11,16H,3-4H2,(H,17,18)(H,19,20)/t7-,8-,11+/m1/s1

InChIKey:

FXTPBWZKMDQSSJ-XLDPMVHQSA-N

SMILES:

Software	SMILES
CACTVS 3.370	OC(=O)[CH]1CC=CC2=NC3=C(N[CH]12)C=CC[CH]3C(O)=O
OpenEye OEToolkits 1.7.6	C1C=CC2=NC3=C(C=CC[C@H]3C(=O)O)NC2[C@@H]1C(=O)O
CACTVS 3.370	OC(=O)[C@@H]1CC=CC2=NC3=C(N[C@@H]12)C=CC[C@H]3C(O)=O
OpenEye OEToolkits 1.7.6	C1C=CC2=NC3=C(C=CCC3C(=O)O)NC2C1C(=O)O
ACDLabs 12.01	O=C(O)C3C=2N=C1C=CCC(C(=O)O)C1NC=2C=CC3

Name:

(1R,5aS,6R)-1,2,5,5a,6,7-hexahydrophenazine-1,6-dicarboxylic acid

ZINC:

ZINC000085589516

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).