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Summary Geometry Related PDB entries

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Summary

Name:	4'-methoxy-N,N-dimethyl-3'-{[3-(2-{[2-(2H-1,2,3-triazol-2-yl)benzene-1-carbonyl]amino}ethyl)phenyl]sulfamoyl}[1,1'-biphenyl]-3-carboxamide
Formula:	C33 H32 N6 O5 S
Formal charge:	0
Formula weight:	624.709 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4'-methoxy-N,N-dimethyl-3'-{[3-(2-{[2-(2H-1,2,3-triazol-2-yl)benzene-1-carbonyl]amino}ethyl)phenyl]sulfamoyl}[1,1'-biphenyl]-3-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxy-phenyl]sulfonylamino]phenyl]ethyl]-2-(1,2,3-triazol-2-yl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(C(=O)c1ccccc1n2nccn2)CCc5cc(NS(c4cc(c3cc(C(=O)N(C)C)ccc3)ccc4OC)(=O)=O)ccc5
InChI	InChI	1.03	InChI=1S/C33H32N6O5S/c1-38(2)33(41)26-10-7-9-24(21-26)25-14-15-30(44-3)31(22-25)45(42,43)37-27-11-6-8-23(20-27)16-17-34-32(40)28-12-4-5-13-29(28)39-35-18-19-36-39/h4-15,18-22,37H,16-17H2,1-3H3,(H,34,40)
InChIKey	InChI	1.03	AMTAVIZAVFJXIJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1[S](=O)(=O)Nc2cccc(CCNC(=O)c3ccccc3n4nccn4)c2)c5cccc(c5)C(=O)N(C)C
SMILES	CACTVS	3.385	COc1ccc(cc1[S](=O)(=O)Nc2cccc(CCNC(=O)c3ccccc3n4nccn4)c2)c5cccc(c5)C(=O)N(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C)C(=O)c1cccc(c1)c2ccc(c(c2)S(=O)(=O)Nc3cccc(c3)CCNC(=O)c4ccccc4n5nccn5)OC
SMILES	OpenEye OEToolkits	2.0.7	CN(C)C(=O)c1cccc(c1)c2ccc(c(c2)S(=O)(=O)Nc3cccc(c3)CCNC(=O)c4ccccc4n5nccn5)OC

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