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Summary Geometry Related PDB entries

DJ4

Summary

Name:	(2-nitro-4-{[(3S)-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]amino}phenyl)methanol
Formula:	C19 H20 F3 N3 O3
Formal charge:	0
Formula weight:	395.376 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2-nitro-4-{[(3S)-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]amino}phenyl)methanol
OpenEye OEToolkits	2.0.7	[2-nitro-4-[[(3~{S})-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]phenyl]methanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[O-][N+](=O)c1cc(ccc1CO)NC1CCN(Cc2ccc(cc2)C(F)(F)F)C1
InChI	InChI	1.06	InChI=1S/C19H20F3N3O3/c20-19(21,22)15-4-1-13(2-5-15)10-24-8-7-17(11-24)23-16-6-3-14(12-26)18(9-16)25(27)28/h1-6,9,17,23,26H,7-8,10-12H2/t17-/m0/s1
InChIKey	InChI	1.06	BDIGVJQSNTVCKR-KRWDZBQOSA-N
SMILES_CANONICAL	CACTVS	3.385	OCc1ccc(N[C@H]2CCN(C2)Cc3ccc(cc3)C(F)(F)F)cc1[N+]([O-])=O
SMILES	CACTVS	3.385	OCc1ccc(N[CH]2CCN(C2)Cc3ccc(cc3)C(F)(F)F)cc1[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1CN2CC[C@@H](C2)Nc3ccc(c(c3)[N+](=O)[O-])CO)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CN2CCC(C2)Nc3ccc(c(c3)[N+](=O)[O-])CO)C(F)(F)F

227344

數據於2024-11-13公開中

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