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Summary Geometry Related PDB entries

A6M

Summary

Name:	(3R)-3-amino-4-(4-chlorophenyl)-1-[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
Formula:	C21 H24 Cl2 N2 O2
Formal charge:	0
Formula weight:	407.333 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3R)-3-amino-4-(4-chlorophenyl)-1-[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
OpenEye OEToolkits	1.7.6	(3R)-3-azanyl-4-(4-chlorophenyl)-1-[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N2CC(c1ccc(Cl)cc1)C(CO)C2)CC(N)Cc3ccc(Cl)cc3
InChI	InChI	1.03	InChI=1S/C21H24Cl2N2O2/c22-17-5-1-14(2-6-17)9-19(24)10-21(27)25-11-16(13-26)20(12-25)15-3-7-18(23)8-4-15/h1-8,16,19-20,26H,9-13,24H2/t16-,19+,20-/m0/s1
InChIKey	InChI	1.03	ZFSKJGRASNTEBX-DBVUQKKJSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@@H](CC(=O)N1C[C@@H](CO)[C@@H](C1)c2ccc(Cl)cc2)Cc3ccc(Cl)cc3
SMILES	CACTVS	3.385	N[CH](CC(=O)N1C[CH](CO)[CH](C1)c2ccc(Cl)cc2)Cc3ccc(Cl)cc3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(ccc1C[C@H](CC(=O)N2C[C@H]([C@@H](C2)c3ccc(cc3)Cl)CO)N)Cl
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1CC(CC(=O)N2CC(C(C2)c3ccc(cc3)Cl)CO)N)Cl

223532

PDB entries from 2024-08-07

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