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Summary Geometry Related PDB entries

7S4

Summary

Name:	N-{(1R)-1-[N''-cyano-N'-(quinolin-5-yl)carbamimidamido]-2,2-dimethylpropyl}-2-(3,4-dimethoxyphenyl)acetamide
Synonyms:	antagonist A740003
Formula:	C26 H30 N6 O3
Formal charge:	0
Formula weight:	474.555 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{(1R)-1-[N''-cyano-N'-(quinolin-5-yl)carbamimidamido]-2,2-dimethylpropyl}-2-(3,4-dimethoxyphenyl)acetamide
OpenEye OEToolkits	2.0.6	~{N}-[(1~{R})-1-[[(~{Z})-~{N}'-cyano-~{N}-quinolin-5-yl-carbamimidoyl]amino]-2,2-dimethyl-propyl]-2-(3,4-dimethoxyphenyl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(cc(c(OC)cc1)OC)CC(NC(C(C)(C)C)N\C(=N/C#N)Nc2cccc3c2cccn3)=O
InChI	InChI	1.03	InChI=1S/C26H30N6O3/c1-26(2,3)24(31-23(33)15-17-11-12-21(34-4)22(14-17)35-5)32-25(29-16-27)30-20-10-6-9-19-18(20)8-7-13-28-19/h6-14,24H,15H2,1-5H3,(H,31,33)(H2,29,30,32)/t24-/m0/s1
InChIKey	InChI	1.03	PUHSRMSFDASMAE-DEOSSOPVSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(CC(=O)N[C@@H](NC(Nc2cccc3ncccc23)=NC#N)C(C)(C)C)cc1OC
SMILES	CACTVS	3.385	COc1ccc(CC(=O)N[CH](NC(Nc2cccc3ncccc23)=NC#N)C(C)(C)C)cc1OC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(C)(C)[C@@H](NC(=O)Cc1ccc(c(c1)OC)OC)N/C(=N\C#N)/Nc2cccc3c2cccn3
SMILES	OpenEye OEToolkits	2.0.6	CC(C)(C)C(NC(=O)Cc1ccc(c(c1)OC)OC)NC(=NC#N)Nc2cccc3c2cccn3

223532

PDB entries from 2024-08-07

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