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Summary Geometry Related PDB entries

1XP

Summary

Name:	4-chloro-5-cyano-N-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-2-methoxybenzamide
Formula:	C23 H23 Cl F N3 O3
Formal charge:	0
Formula weight:	443.898 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-chloro-5-cyano-N-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-2-methoxybenzamide
OpenEye OEToolkits	1.7.6	4-chloranyl-5-cyano-N-[2-[4-(4-fluorophenyl)carbonylpiperidin-1-yl]ethyl]-2-methoxy-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc(cc1)C(=O)C3CCN(CCNC(=O)c2cc(C#N)c(Cl)cc2OC)CC3
InChI	InChI	1.03	InChI=1S/C23H23ClFN3O3/c1-31-21-13-20(24)17(14-26)12-19(21)23(30)27-8-11-28-9-6-16(7-10-28)22(29)15-2-4-18(25)5-3-15/h2-5,12-13,16H,6-11H2,1H3,(H,27,30)
InChIKey	InChI	1.03	LTVIGJUDBNCHPV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(Cl)c(cc1C(=O)NCCN2CCC(CC2)C(=O)c3ccc(F)cc3)C#N
SMILES	CACTVS	3.385	COc1cc(Cl)c(cc1C(=O)NCCN2CCC(CC2)C(=O)c3ccc(F)cc3)C#N
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	COc1cc(c(cc1C(=O)NCCN2CCC(CC2)C(=O)c3ccc(cc3)F)C#N)Cl
SMILES	OpenEye OEToolkits	1.7.6	COc1cc(c(cc1C(=O)NCCN2CCC(CC2)C(=O)c3ccc(cc3)F)C#N)Cl

222624

數據於2024-07-17公開中

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