BioLiP

PDB

BioLiP

PDB CCD ID:

8MX

Number of entries in BioLiP:

Chemical formula:

C21 H24 F N3 O3

InChI:

InChI=1S/C21H24FN3O3/c1-11-18-14(20(26)15(21(27)28)9-25(18)13-4-5-13)7-16(22)19(11)24-8-12-3-2-6-23-17(12)10-24/h7,9,12-13,17,23H,2-6,8,10H2,1H3,(H,27,28)/t12-,17+/m0/s1

InChIKey:

LBIDHBYCTAZWKZ-YVEFUNNKSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Cc1c(c(cc2c1N(C=C(C2=O)C(O)=O)C3CC3)F)N4CC5C(C4)CCCN5
OpenEye OEToolkits 1.9.2	Cc1c2c(cc(c1N3CC4CCCNC4C3)F)C(=O)C(=CN2C5CC5)C(=O)O
CACTVS 3.385	Cc1c(N2C[CH]3CCCN[CH]3C2)c(F)cc4C(=O)C(=CN(C5CC5)c14)C(O)=O
OpenEye OEToolkits 1.9.2	Cc1c2c(cc(c1N3C[C@@H]4CCCN[C@@H]4C3)F)C(=O)C(=CN2C5CC5)C(=O)O
CACTVS 3.385	Cc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc4C(=O)C(=CN(C5CC5)c14)C(O)=O

Name:

1-cyclopropyl-6-fluoro-8-methyl-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid;
8-methyl-moxifloxacin

ZINC:

ZINC000033815244

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).