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Summary Geometry Related PDB entries

A62

Summary

Name:	(3R)-4-(4-chlorophenyl)-1-[(3S,4R)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-hydroxybutan-1-one
Formula:	C21 H23 Cl2 N O3
Formal charge:	0
Formula weight:	408.318 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N2CC(c1ccc(Cl)cc1)C(CO)C2)CC(O)Cc3ccc(Cl)cc3
InChI	InChI	1.03	InChI=1S/C21H23Cl2NO3/c22-17-5-1-14(2-6-17)9-19(26)10-21(27)24-11-16(13-25)20(12-24)15-3-7-18(23)8-4-15/h1-8,16,19-20,25-26H,9-13H2/t16-,19-,20-/m1/s1
InChIKey	InChI	1.03	PKCGAGXONWDTRK-NSISKUIASA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@H]1CN(C[C@@H]1c2ccc(Cl)cc2)C(=O)C[C@H](O)Cc3ccc(Cl)cc3
SMILES	CACTVS	3.385	OC[CH]1CN(C[CH]1c2ccc(Cl)cc2)C(=O)C[CH](O)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)O)Cl
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1CC(CC(=O)N2CC(C(C2)c3ccc(cc3)Cl)CO)O)Cl

222624

數據於2024-07-17公開中

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