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Summary Geometry Related PDB entries

DF7

Summary

Name:	[4-({(3R)-1-[(1H-indol-3-yl)methyl]pyrrolidin-3-yl}amino)-2-nitrophenyl]methanol
Formula:	C20 H22 N4 O3
Formal charge:	0
Formula weight:	366.414 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[O-][N+](=O)c1cc(ccc1CO)NC1CCN(Cc2c[NH]c3ccccc23)C1
InChI	InChI	1.06	InChI=1S/C20H22N4O3/c25-13-14-5-6-16(9-20(14)24(26)27)22-17-7-8-23(12-17)11-15-10-21-19-4-2-1-3-18(15)19/h1-6,9-10,17,21-22,25H,7-8,11-13H2/t17-/m1/s1
InChIKey	InChI	1.06	LQBYYBOHEOEPPN-QGZVFWFLSA-N
SMILES_CANONICAL	CACTVS	3.385	OCc1ccc(N[C@@H]2CCN(C2)Cc3c[nH]c4ccccc34)cc1[N+]([O-])=O
SMILES	CACTVS	3.385	OCc1ccc(N[CH]2CCN(C2)Cc3c[nH]c4ccccc34)cc1[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(c[nH]2)CN3CC[C@H](C3)Nc4ccc(c(c4)[N+](=O)[O-])CO
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(c[nH]2)CN3CCC(C3)Nc4ccc(c(c4)[N+](=O)[O-])CO

227344

数据于2024-11-13公开中

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