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Summary Geometry Related PDB entries

ZI8

Summary

Name:	N-[3-(4-chlorophenyl)oxetan-3-yl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]benzamide
Formula:	C20 H21 Cl N2 O3
Formal charge:	0
Formula weight:	372.845 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[3-(4-chlorophenyl)oxetan-3-yl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]benzamide
OpenEye OEToolkits	2.0.7	~{N}-[3-(4-chlorophenyl)oxetan-3-yl]-4-[(3~{S})-3-oxidanylpyrrolidin-1-yl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC1(COC1)c1ccc(Cl)cc1)c1ccc(cc1)N1CCC(O)C1
InChI	InChI	1.06	InChI=1S/C20H21ClN2O3/c21-16-5-3-15(4-6-16)20(12-26-13-20)22-19(25)14-1-7-17(8-2-14)23-10-9-18(24)11-23/h1-8,18,24H,9-13H2,(H,22,25)/t18-/m0/s1
InChIKey	InChI	1.06	XRPYHXDCSXOQDK-SFHVURJKSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@H]1CCN(C1)c2ccc(cc2)C(=O)NC3(COC3)c4ccc(Cl)cc4
SMILES	CACTVS	3.385	O[CH]1CCN(C1)c2ccc(cc2)C(=O)NC3(COC3)c4ccc(Cl)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1C(=O)NC2(COC2)c3ccc(cc3)Cl)N4CC[C@@H](C4)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C(=O)NC2(COC2)c3ccc(cc3)Cl)N4CCC(C4)O

223532

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