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Summary Geometry Related PDB entries

0DI

Summary

Name:	(2R)-2-amino-3-(3-chlorophenyl)-1-[4-(2,5-difluorobenzoyl)piperazin-1-yl]propan-1-one
Formula:	C20 H20 Cl F2 N3 O2
Formal charge:	0
Formula weight:	407.842 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R)-2-amino-3-(3-chlorophenyl)-1-[4-(2,5-difluorobenzoyl)piperazin-1-yl]propan-1-one
OpenEye OEToolkits	1.7.2	(2R)-2-azanyl-1-[4-[2,5-bis(fluoranyl)phenyl]carbonylpiperazin-1-yl]-3-(3-chlorophenyl)propan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N2CCN(C(=O)c1cc(F)ccc1F)CC2)C(N)Cc3cccc(Cl)c3
InChI	InChI	1.03	InChI=1S/C20H20ClF2N3O2/c21-14-3-1-2-13(10-14)11-18(24)20(28)26-8-6-25(7-9-26)19(27)16-12-15(22)4-5-17(16)23/h1-5,10,12,18H,6-9,11,24H2/t18-/m1/s1
InChIKey	InChI	1.03	NASCAWUSOSJBJH-GOSISDBHSA-N
SMILES_CANONICAL	CACTVS	3.370	N[C@H](Cc1cccc(Cl)c1)C(=O)N2CCN(CC2)C(=O)c3cc(F)ccc3F
SMILES	CACTVS	3.370	N[CH](Cc1cccc(Cl)c1)C(=O)N2CCN(CC2)C(=O)c3cc(F)ccc3F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	c1cc(cc(c1)Cl)C[C@H](C(=O)N2CCN(CC2)C(=O)c3cc(ccc3F)F)N
SMILES	OpenEye OEToolkits	1.7.2	c1cc(cc(c1)Cl)CC(C(=O)N2CCN(CC2)C(=O)c3cc(ccc3F)F)N

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건을2024-07-10부터공개중

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