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Summary Geometry Related PDB entries

380

Summary

Name:	(2R)-2-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO)-N-BENZYL-2-(3,4-DIMETHOXYPHENYL)ACETAMIDE
Formula:	C24 H26 N4 O3
Formal charge:	0
Formula weight:	418.488 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2R)-N-benzyl-2-[(4-carbamimidoylphenyl)amino]-2-(3,4-dimethoxyphenyl)ethanamide
OpenEye OEToolkits	1.5.0	(2R)-2-[(4-carbamimidoylphenyl)amino]-2-(3,4-dimethoxyphenyl)-N-(phenylmethyl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NCc1ccccc1)C(c2cc(OC)c(OC)cc2)Nc3ccc(C(=[N@H])N)cc3
SMILES_CANONICAL	CACTVS	3.341	COc1ccc(cc1OC)[C@@H](Nc2ccc(cc2)C(N)=N)C(=O)NCc3ccccc3
SMILES	CACTVS	3.341	COc1ccc(cc1OC)[CH](Nc2ccc(cc2)C(N)=N)C(=O)NCc3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	COc1ccc(cc1OC)[C@H](C(=O)NCc2ccccc2)Nc3ccc(cc3)C(=N)N
SMILES	OpenEye OEToolkits	1.5.0	COc1ccc(cc1OC)C(C(=O)NCc2ccccc2)Nc3ccc(cc3)C(=N)N
InChI	InChI	1.03	InChI=1S/C24H26N4O3/c1-30-20-13-10-18(14-21(20)31-2)22(24(29)27-15-16-6-4-3-5-7-16)28-19-11-8-17(9-12-19)23(25)26/h3-14,22,28H,15H2,1-2H3,(H3,25,26)(H,27,29)/t22-/m1/s1
InChIKey	InChI	1.03	BMQMRSICTKGCCO-JOCHJYFZSA-N

222624

PDB entries from 2024-07-17

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