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Summary Geometry Related PDB entries

Y11

Summary

Name:	N-[(1S)-2-[(4-cyano-1-methylpiperidin-4-yl)amino]-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide
Formula:	C21 H35 N5 O3
Formal charge:	0
Formula weight:	405.534 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-[(1S)-2-[(4-cyano-1-methylpiperidin-4-yl)amino]-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide
OpenEye OEToolkits	1.5.0	N-[(2S)-1-[(4-cyano-1-methyl-piperidin-4-yl)amino]-3-cyclohexyl-1-oxo-propan-2-yl]morpholine-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NC(C(=O)NC1(C#N)CCN(C)CC1)CC2CCCCC2)N3CCOCC3
SMILES_CANONICAL	CACTVS	3.341	CN1CCC(CC1)(NC(=O)[C@H](CC2CCCCC2)NC(=O)N3CCOCC3)C#N
SMILES	CACTVS	3.341	CN1CCC(CC1)(NC(=O)[CH](CC2CCCCC2)NC(=O)N3CCOCC3)C#N
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CN1CCC(CC1)(C#N)NC(=O)[C@H](CC2CCCCC2)NC(=O)N3CCOCC3
SMILES	OpenEye OEToolkits	1.5.0	CN1CCC(CC1)(C#N)NC(=O)C(CC2CCCCC2)NC(=O)N3CCOCC3
InChI	InChI	1.03	InChI=1S/C21H35N5O3/c1-25-9-7-21(16-22,8-10-25)24-19(27)18(15-17-5-3-2-4-6-17)23-20(28)26-11-13-29-14-12-26/h17-18H,2-15H2,1H3,(H,23,28)(H,24,27)/t18-/m0/s1
InChIKey	InChI	1.03	IRSOCWQJNYLTDD-SFHVURJKSA-N

219869

PDB entries from 2024-05-15

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