BioLiP

PDB

BioLiP

PDB CCD ID:

BF5

Number of entries in BioLiP:

Chemical formula:

C17 H19 F N4 O4

InChI:

InChI=1S/C17H21FN4O4/c1-9-8-26-16-13-10(15(23)11(17(24)25)7-22(9)13)6-12(18)14(16)20-2-4-21(19)5-3-20/h7,9,23H,2-6,8,19H2,1H3,(H,24,25)/p-1/t9-/m0/s1

InChIKey:

XSSSNYCVNIDBIB-VIFPVBQESA-M

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CC1COC2=C3N1C=C(C(=C3CC(=C2N4CCN(CC4)N)F)O)C(=O)[O-]
ACDLabs 12.01	[O-]C(=O)C=1C(O)=C4C=2N(C=1)C(COC=2C(N3CCN(N)CC3)=C(F)C4)C
CACTVS 3.370	C[C@H]1COC2=C3N1C=C(C([O-])=O)C(=C3CC(=C2N4CCN(N)CC4)F)O
OpenEye OEToolkits 1.7.0	C[C@H]1COC2=C3N1C=C(C(=C3CC(=C2N4CCN(CC4)N)F)O)C(=O)[O-]
CACTVS 3.370	C[CH]1COC2=C3N1C=C(C([O-])=O)C(=C3CC(=C2N4CCN(N)CC4)F)O

Name:

(3S)-10-(4-AMINOPIPERAZIN-1-YL)-9-FLUORO-7-HYDROXY-3-METHYL-2,3-DIHYDRO-8H-[1,4]OXAZINO[2,3,4-IJ]QUINOLINE-6-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).