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Summary Geometry Related PDB entries

DXS

Summary

Name:	2-[1-(4-chlorobenzene-1-carbonyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[2-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethyl]acetamide
Formula:	C33 H33 Cl N4 O5 S
Formal charge:	0
Formula weight:	633.157 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[1-(4-chlorobenzene-1-carbonyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[2-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethyl]acetamide
OpenEye OEToolkits	2.0.6	2-[1-(4-chlorophenyl)carbonyl-5-methoxy-2-methyl-indol-3-yl]-~{N}-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2(c1c(ccc(OC)c1)n(c2C)C(c3ccc(cc3)Cl)=O)CC(NCCNS(c5c4cccc(c4ccc5)N(C)C)(=O)=O)=O
InChI	InChI	1.03	InChI=1S/C33H33ClN4O5S/c1-21-27(28-19-24(43-4)15-16-30(28)38(21)33(40)22-11-13-23(34)14-12-22)20-32(39)35-17-18-36-44(41,42)31-10-6-7-25-26(31)8-5-9-29(25)37(2)3/h5-16,19,36H,17-18,20H2,1-4H3,(H,35,39)
InChIKey	InChI	1.03	GWNNEESLGDFXNP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc2n(c(C)c(CC(=O)NCCN[S](=O)(=O)c3cccc4c(cccc34)N(C)C)c2c1)C(=O)c5ccc(Cl)cc5
SMILES	CACTVS	3.385	COc1ccc2n(c(C)c(CC(=O)NCCN[S](=O)(=O)c3cccc4c(cccc34)N(C)C)c2c1)C(=O)c5ccc(Cl)cc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC(=O)NCCNS(=O)(=O)c4cccc5c4cccc5N(C)C
SMILES	OpenEye OEToolkits	2.0.6	Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC(=O)NCCNS(=O)(=O)c4cccc5c4cccc5N(C)C

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