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Summary Geometry Related PDB entries

25P

Summary

Name:	4-[(2S)-2-{[4-(4-chlorophenoxy)phenoxy]methyl}pyrrolidin-1-yl]butanoate
Formula:	C21 H23 Cl N O4
Formal charge:	-1
Formula weight:	388.865 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-[(2S)-2-{[4-(4-chlorophenoxy)phenoxy]methyl}pyrrolidin-1-yl]butanoate
OpenEye OEToolkits	1.5.0	4-[(1R,2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc3ccc(Oc2ccc(OCC1N(CCCC([O-])=O)CCC1)cc2)cc3
SMILES_CANONICAL	CACTVS	3.341	[O-]C(=O)CCCN1CCC[C@H]1COc2ccc(Oc3ccc(Cl)cc3)cc2
SMILES	CACTVS	3.341	[O-]C(=O)CCCN1CCC[CH]1COc2ccc(Oc3ccc(Cl)cc3)cc2
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(ccc1OC[C@@H]2CCC[N@@]2CCCC(=O)[O-])Oc3ccc(cc3)Cl
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1OCC2CCCN2CCCC(=O)[O-])Oc3ccc(cc3)Cl
InChI	InChI	1.03	InChI=1S/C21H24ClNO4/c22-16-5-7-19(8-6-16)27-20-11-9-18(10-12-20)26-15-17-3-1-13-23(17)14-2-4-21(24)25/h5-12,17H,1-4,13-15H2,(H,24,25)/p-1/t17-/m0/s1
InChIKey	InChI	1.03	PVCTYSQBVIGZRU-KRWDZBQOSA-M

219140

PDB entries from 2024-05-01

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