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Summary Geometry Related PDB entries

IMA

Summary

Name:	[4-({[5-BENZYLOXY-1-(3-CARBAMIMIDOYL-BENZYL)-1H-INDOLE-2-CARBONYL]-AMINO}-METHYL)-PHENYL]-TRIMETHYL-AMMONIUM
Formula:	C34 H36 N5 O2
Formal charge:	1
Formula weight:	546.682 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-[({[5-(benzyloxy)-1-(3-carbamimidoylbenzyl)-1H-indol-2-yl]carbonyl}amino)methyl]-N,N,N-trimethylanilinium
OpenEye OEToolkits	1.5.0	[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxy-indol-2-yl]carbonylamino]methyl]phenyl]-trimethyl-azanium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NCc1ccc(cc1)[N+](C)(C)C)c4cc3cc(OCc2ccccc2)ccc3n4Cc5cc(C(=[N@H])N)ccc5
SMILES_CANONICAL	CACTVS	3.341	C[N+](C)(C)c1ccc(CNC(=O)c2cc3cc(OCc4ccccc4)ccc3n2Cc5cccc(c5)C(N)=N)cc1
SMILES	CACTVS	3.341	C[N+](C)(C)c1ccc(CNC(=O)c2cc3cc(OCc4ccccc4)ccc3n2Cc5cccc(c5)C(N)=N)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[N+](C)(C)c1ccc(cc1)CNC(=O)c2cc3cc(ccc3n2Cc4cccc(c4)C(=N)N)OCc5ccccc5
SMILES	OpenEye OEToolkits	1.5.0	C[N+](C)(C)c1ccc(cc1)CNC(=O)c2cc3cc(ccc3n2Cc4cccc(c4)C(=N)N)OCc5ccccc5
InChI	InChI	1.03	InChI=1S/C34H35N5O2/c1-39(2,3)29-14-12-24(13-15-29)21-37-34(40)32-20-28-19-30(41-23-25-8-5-4-6-9-25)16-17-31(28)38(32)22-26-10-7-11-27(18-26)33(35)36/h4-20H,21-23H2,1-3H3,(H3-,35,36,37,40)/p+1
InChIKey	InChI	1.03	UFKJQTGPBFWMGT-UHFFFAOYSA-O

222415

数据于2024-07-10公开中

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