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Summary Geometry Related PDB entries

DFN

Summary

Name:	3-[3-(2,3-DIHYDROXY-PROPYLAMINO)-PHENYL]-4-(5-FLUORO-1-METHYL-1H-INDOL-3-YL)-PYRROLE-2,5-DIONE
Formula:	C22 H20 F N3 O4
Formal charge:	0
Formula weight:	409.41 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-(3-{[(2S)-2,3-dihydroxypropyl]amino}phenyl)-4-(5-fluoro-1-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione
OpenEye OEToolkits	1.5.0	3-[3-[[(2S)-2,3-dihydroxypropyl]amino]phenyl]-4-(5-fluoro-1-methyl-indol-3-yl)pyrrole-2,5-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C4C(c1cccc(NCC(O)CO)c1)=C(c3c2cc(F)ccc2n(c3)C)C(=O)N4
SMILES_CANONICAL	CACTVS	3.341	Cn1cc(c2cc(F)ccc12)C3=C(C(=O)NC3=O)c4cccc(NC[C@H](O)CO)c4
SMILES	CACTVS	3.341	Cn1cc(c2cc(F)ccc12)C3=C(C(=O)NC3=O)c4cccc(NC[CH](O)CO)c4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cn1cc(c2c1ccc(c2)F)C3=C(C(=O)NC3=O)c4cccc(c4)NC[C@@H](CO)O
SMILES	OpenEye OEToolkits	1.5.0	Cn1cc(c2c1ccc(c2)F)C3=C(C(=O)NC3=O)c4cccc(c4)NCC(CO)O
InChI	InChI	1.03	InChI=1S/C22H20FN3O4/c1-26-10-17(16-8-13(23)5-6-18(16)26)20-19(21(29)25-22(20)30)12-3-2-4-14(7-12)24-9-15(28)11-27/h2-8,10,15,24,27-28H,9,11H2,1H3,(H,25,29,30)/t15-/m0/s1
InChIKey	InChI	1.03	RPGZQOOZHIEPJW-HNNXBMFYSA-N

246704

PDB entries from 2025-12-24

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