D06213

LigandBoxID:D06213

NAME:Treprostinil;Remodulin
SMILES: CCCCCC(CCC1C(CC3Cc2c(cccc2CC31)OCC(=O)O)O)O

2D	3D
	select 3D conformers:
SDF file D06213 [show] [download] [KEGG DRUG]	MOL2 file D06213-01 : [show] [download] D06213-01o : [show] [download] D06213-02 : [show] [download] D06213-03 : [show] [download] D06213-04 : [show] [download] D06213-05 : [show] [download] D06213-06 : [show] [download]

Suppliers' compound IDs

KEGG_DRUG

Calculated physical properties

MOLECULAR_FORMULA	MOLECULAR_WEIGHT	MOLECULAR_CHARGE	NUM_OF_DONOR
C23H33O5	389.512	-1	2
NUM_OF_ACCEPTOR	NUM_OF_CHIRAL_ATOMS	LUMO	HOMO
5	5	3.3990	-4.5030
LOGS	AGGREGATOR_PROBABILITY	CARCINOGENICITY_FN	CARCINOGENICITY_FN_AD
-0.377169997E+00	0.213461486E-02	+	1.3645

Links to the same SMILES compounds

LIGANDBOX	D08628
CHEMBL	CHEMBL1200414	CHEMBL1201254	CHEMBL1237119
ZINC	ZINC03800475	ZINC05513434	ZINC14768461	ZINC42750008	ZINC42750010
ZINC44606629	ZINC44606632	ZINC44606635
PUBCHEM	11179459	11246284	12082163	12137347	23662327
23663413	23699700	24771830	44462752	44537972	44593999
44594428	44594429	44594570	44594571	44594572	44594573
44594574	44594715	44594716	44594717	44594718	44594719
44594855	44594856	44594857	44594858	44594859	44594998
44594999	44595000	44595001	44595142	44595991	51397021
51536600	52180789	52180790	52180791	52204036	52204037
52204038	52204039	52204040	53484652	54786	56602585
57029143	57415079	57415080	57752086	57752087	58851107
59072640	59096034	60155077	6336117	6918140	9800580

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