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Summary Geometry Related PDB entries

DLI

Summary

Name:	(3R,4S)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE
Formula:	C21 H19 F3 N4 O2 S
Formal charge:	0
Formula weight:	448.461 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(3R,4S)-1-{6-[3-(methylsulfonyl)phenyl]pyrimidin-4-yl}-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
OpenEye OEToolkits	1.5.0	(3R,4S)-1-[6-(3-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(c1cccc(c1)c2ncnc(c2)N4CC(c3cc(F)c(F)cc3F)C(N)C4)C
SMILES_CANONICAL	CACTVS	3.341	C[S](=O)(=O)c1cccc(c1)c2cc(ncn2)N3C[C@H](N)[C@H](C3)c4cc(F)c(F)cc4F
SMILES	CACTVS	3.341	C[S](=O)(=O)c1cccc(c1)c2cc(ncn2)N3C[CH](N)[CH](C3)c4cc(F)c(F)cc4F
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CS(=O)(=O)c1cccc(c1)c2cc(ncn2)N3C[C@@H]([C@H](C3)N)c4cc(c(cc4F)F)F
SMILES	OpenEye OEToolkits	1.5.0	CS(=O)(=O)c1cccc(c1)c2cc(ncn2)N3CC(C(C3)N)c4cc(c(cc4F)F)F
InChI	InChI	1.03	InChI=1S/C21H19F3N4O2S/c1-31(29,30)13-4-2-3-12(5-13)20-8-21(27-11-26-20)28-9-15(19(25)10-28)14-6-17(23)18(24)7-16(14)22/h2-8,11,15,19H,9-10,25H2,1H3/t15-,19+/m1/s1
InChIKey	InChI	1.03	OAWGQHXWGXOUKV-BEFAXECRSA-N

226262

PDB entries from 2024-10-16

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