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Summary Geometry Related PDB entries

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Summary

Name:	Nalpha-{[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]acetyl}-N-(4-methoxyphenyl)-N-methyl-L-phenylalaninamide
Formula:	C29 H33 N5 O6 S
Formal charge:	0
Formula weight:	579.667 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	Nalpha-{[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]acetyl}-N-(4-methoxyphenyl)-N-methyl-L-phenylalaninamide
OpenEye OEToolkits	2.0.7	(2~{S})-2-[2-[4-(4-aminophenyl)sulfonyl-2-oxidanylidene-piperazin-1-yl]ethanoylamino]-~{N}-(4-methoxyphenyl)-~{N}-methyl-3-phenyl-propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(c1ccc(N)cc1)N1CC(=O)N(CC(=O)NC(Cc2ccccc2)C(=O)N(C)c2ccc(OC)cc2)CC1
InChI	InChI	1.06	InChI=1S/C29H33N5O6S/c1-32(23-10-12-24(40-2)13-11-23)29(37)26(18-21-6-4-3-5-7-21)31-27(35)19-33-16-17-34(20-28(33)36)41(38,39)25-14-8-22(30)9-15-25/h3-15,26H,16-20,30H2,1-2H3,(H,31,35)/t26-/m0/s1
InChIKey	InChI	1.06	REXBCEZWZOLFMN-SANMLTNESA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN3CCN(CC3=O)[S](=O)(=O)c4ccc(N)cc4
SMILES	CACTVS	3.385	COc1ccc(cc1)N(C)C(=O)[CH](Cc2ccccc2)NC(=O)CN3CCN(CC3=O)[S](=O)(=O)c4ccc(N)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(c1ccc(cc1)OC)C(=O)[C@H](Cc2ccccc2)NC(=O)CN3CCN(CC3=O)S(=O)(=O)c4ccc(cc4)N
SMILES	OpenEye OEToolkits	2.0.7	CN(c1ccc(cc1)OC)C(=O)C(Cc2ccccc2)NC(=O)CN3CCN(CC3=O)S(=O)(=O)c4ccc(cc4)N

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