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Summary Geometry Related PDB entries

4QO

Summary

Name:	2-chloro-N,N-dimethyl-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]benzamide
Formula:	C22 H26 Cl N3 O2
Formal charge:	0
Formula weight:	399.914 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-chloro-N,N-dimethyl-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]benzamide
OpenEye OEToolkits	1.9.2	2-chloranyl-N,N-dimethyl-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2c(NC(NC(C)(C)c1cc(ccc1)/C(C)=C)=O)cc(C(=O)N(C)C)c(c2)Cl
InChI	InChI	1.03	InChI=1S/C22H26ClN3O2/c1-14(2)15-8-7-9-16(12-15)22(3,4)25-21(28)24-17-10-11-19(23)18(13-17)20(27)26(5)6/h7-13H,1H2,2-6H3,(H2,24,25,28)
InChIKey	InChI	1.03	ORLSJKGKUHETDK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)C(=O)c1cc(NC(=O)NC(C)(C)c2cccc(c2)C(C)=C)ccc1Cl
SMILES	CACTVS	3.385	CN(C)C(=O)c1cc(NC(=O)NC(C)(C)c2cccc(c2)C(C)=C)ccc1Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)C(=O)N(C)C)Cl
SMILES	OpenEye OEToolkits	1.9.2	CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)C(=O)N(C)C)Cl

222415

PDB entries from 2024-07-10

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