BioLiP

PDB

BioLiP

PDB CCD ID:

DKM

Number of entries in BioLiP:

Chemical formula:

C20 H21 F N4 O4 S

InChI:

InChI=1S/C20H21FN4O4S/c1-22(2)12-6-24(7-13(12)26)16-11(21)4-10-15-17(16)23(3)5-9-8-30-19(25(9)15)14(18(10)27)20(28)29/h4,8,12-13,26H,5-7H2,1-3H3,(H,28,29)/t12-,13-/m0/s1

InChIKey:

JHSMWPKZVMQLKB-STQMWFEESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CN1CC2=CSC3=C(C(=O)c4cc(c(c1c4N23)N5CC(C(C5)O)N(C)C)F)C(=O)O
CACTVS 3.385	CN(C)[CH]1CN(C[CH]1O)c2c(F)cc3C(=O)C(=C4SC=C5CN(C)c2c3[N]45)C(O)=O
CACTVS 3.385	CN(C)[C@H]1CN(C[C@@H]1O)c2c(F)cc3C(=O)C(=C4SC=C5CN(C)c2c3[N@@]45)C(O)=O
ACDLabs 12.01	N5(c1c4c2N3C(=C(C(=O)c2cc1F)C(=O)O)SC=C3CN4C)CC(O)C(C5)N(C)C
OpenEye OEToolkits 2.0.6	CN1CC2=CSC3=C(C(=O)c4cc(c(c1c4N23)N5C[C@@H]([C@H](C5)O)N(C)C)F)C(=O)O

Name:

5-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-6-fluoro-4-methyl-8-oxo-3,4-dihydro-8H-1-thia-4,9b-diazacyclopenta[cd]phenalene-9-carboxylic acid

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).