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Summary Geometry Related PDB entries

U7A

Summary

Name:	N~2~-(2-cyanoethyl)-N,N~2~-bis(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide
Formula:	C29 H34 N4 O3 S
Formal charge:	0
Formula weight:	518.67 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N~2~-(2-cyanoethyl)-N,N~2~-bis(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide
OpenEye OEToolkits	2.0.7	2-[2-cyanoethyl(2-phenylethyl)amino]-~{N}-(2-phenylethyl)-~{N}-[2-(4-sulfamoylphenyl)ethyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(ccc(c1)CCN(C(CN(CCc2ccccc2)CCC#N)=O)CCc3ccccc3)S(N)(=O)=O
InChI	InChI	1.03	InChI=1S/C29H34N4O3S/c30-19-7-20-32(21-16-25-8-3-1-4-9-25)24-29(34)33(22-17-26-10-5-2-6-11-26)23-18-27-12-14-28(15-13-27)37(31,35)36/h1-6,8-15H,7,16-18,20-24H2,(H2,31,35,36)
InChIKey	InChI	1.03	XZPNEWBDLFUWEA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	N[S](=O)(=O)c1ccc(CCN(CCc2ccccc2)C(=O)CN(CCC#N)CCc3ccccc3)cc1
SMILES	CACTVS	3.385	N[S](=O)(=O)c1ccc(CCN(CCc2ccccc2)C(=O)CN(CCC#N)CCc3ccccc3)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CCN(CCC#N)CC(=O)N(CCc2ccccc2)CCc3ccc(cc3)S(=O)(=O)N
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CCN(CCC#N)CC(=O)N(CCc2ccccc2)CCc3ccc(cc3)S(=O)(=O)N

226262

數據於2024-10-16公開中

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