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BioLiP

PDB CCD ID: WUB
Number of entries in BioLiP: 2
Chemical formula: C13 H12 N2 O2
InChI: InChI=1S/C13H12N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-3,5-8,12,15H,4H2,(H,16,17)/t8-,12+/m1/s1
InChIKey: JMGCBMVXHPNSFZ-PELKAZGASA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OC(=O)[CH]1CC=CC2=Nc3ccccc3N[CH]12
OpenEye OEToolkits 1.7.6c1ccc2c(c1)NC3C(CC=CC3=N2)C(=O)O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)N[C@H]3[C@@H](CC=CC3=N2)C(=O)O
CACTVS 3.370OC(=O)[C@@H]1CC=CC2=Nc3ccccc3N[C@@H]12
ACDLabs 12.01O=C(O)C3CC=CC2=Nc1ccccc1NC23
Name:(1R,10aS)-1,2,10,10a-tetrahydrophenazine-1-carboxylic acid
ZINC: ZINC000100190646
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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