English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

DKM

Summary

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
Formula:	C20 H21 F N4 O4 S
Formal charge:	0
Formula weight:	432.469 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N5(c1c4c2N3C(=C(C(=O)c2cc1F)C(=O)O)SC=C3CN4C)CC(O)C(C5)N(C)C
InChI	InChI	1.03	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	InChI	1.03	JHSMWPKZVMQLKB-STQMWFEESA-N
SMILES_CANONICAL	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
SMILES	CACTVS	3.385	CN(C)[CH]1CN(C[CH]1O)c2c(F)cc3C(=O)C(=C4SC=C5CN(C)c2c3[N]45)C(O)=O
SMILES_CANONICAL	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
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

225399

건을2024-09-25부터공개중

PDB statistics

PDBj update info

Contact PDBj

numon