BioLiP

PDB

BioLiP

PDB CCD ID:

PX1

Number of entries in BioLiP:

Chemical formula:

C16 H13 N3 O6

InChI:

InChI=1S/C16H13N3O6/c1-4-7(17)3-6(15(21)22)10-13(4)25-14-5(2)12(20)9(18)8(16(23)24)11(14)19-10/h3,18,23-24H,17H2,1-2H3,(H,21,22)/b18-9-

InChIKey:

LOBCIKZSYRQAOC-NVMNQCDNSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1c(N)cc(C(O)=O)c2N=C3C(=C(C)C(=O)C(=N)C3=C(O)O)Oc12
OpenEye OEToolkits 2.0.7	Cc1c(cc(c2c1OC3=C(C(=O)C(=N)C(=C(O)O)C3=N2)C)C(=O)O)N
OpenEye OEToolkits 2.0.7	[H]/N=C\1/C(=C(O)O)C2=Nc3c(cc(c(c3OC2=C(C1=O)C)C)N)C(=O)O
ACDLabs 12.01	O=C2C(=[N@H])/C(/C1=Nc3c(OC1=C2C)c(c(cc3C=O)N)C)=C\O

Name:

(1Z)-7-AMINO-1-(HYDROXYMETHYLENE)-2-IMINO-4,6-DIMETHYL-3-OXO-2,3-DIHYDRO-1H-PHENOXAZINE-9-CARBALDEHYDE

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).