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Summary Geometry Related PDB entries

DE4

Summary

Name:	(4-{[(3R)-1-benzylpyrrolidin-3-yl]amino}-2-nitrophenyl)methanol
Formula:	C18 H21 N3 O3
Formal charge:	0
Formula weight:	327.378 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4-{[(3R)-1-benzylpyrrolidin-3-yl]amino}-2-nitrophenyl)methanol
OpenEye OEToolkits	2.0.7	[2-nitro-4-[[(3~{R})-1-(phenylmethyl)pyrrolidin-3-yl]amino]phenyl]methanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[O-][N+](=O)c1cc(ccc1CO)NC1CCN(Cc2ccccc2)C1
InChI	InChI	1.06	InChI=1S/C18H21N3O3/c22-13-15-6-7-16(10-18(15)21(23)24)19-17-8-9-20(12-17)11-14-4-2-1-3-5-14/h1-7,10,17,19,22H,8-9,11-13H2/t17-/m1/s1
InChIKey	InChI	1.06	BWQQLSMUSJPPCM-QGZVFWFLSA-N
SMILES_CANONICAL	CACTVS	3.385	OCc1ccc(N[C@@H]2CCN(C2)Cc3ccccc3)cc1[N+]([O-])=O
SMILES	CACTVS	3.385	OCc1ccc(N[CH]2CCN(C2)Cc3ccccc3)cc1[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CN2CC[C@H](C2)Nc3ccc(c(c3)[N+](=O)[O-])CO
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CN2CCC(C2)Nc3ccc(c(c3)[N+](=O)[O-])CO

220760

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