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Summary Geometry Related PDB entries

4VW

Summary

Name:	5-[(2S)-2-[[(4-aminophenyl)carbonylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid
Formula:	C22 H26 N2 O5
Formal charge:	0
Formula weight:	398.452 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-[(2S)-2-{[(4-aminobenzoyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid
OpenEye OEToolkits	1.9.2	5-[(2S)-2-[[(4-aminophenyl)carbonylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1c(ccc2OCOc12)CC(CC(C)C)CNC(=O)c3ccc(N)cc3
InChI	InChI	1.03	InChI=1S/C22H26N2O5/c1-13(2)9-14(11-24-21(25)15-3-6-17(23)7-4-15)10-16-5-8-18-20(29-12-28-18)19(16)22(26)27/h3-8,13-14H,9-12,23H2,1-2H3,(H,24,25)(H,26,27)/t14-/m0/s1
InChIKey	InChI	1.03	RIYOWUZQAXSMBW-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)C[C@H](CNC(=O)c1ccc(N)cc1)Cc2ccc3OCOc3c2C(O)=O
SMILES	CACTVS	3.385	CC(C)C[CH](CNC(=O)c1ccc(N)cc1)Cc2ccc3OCOc3c2C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CC(C)C[C@@H](Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)c3ccc(cc3)N
SMILES	OpenEye OEToolkits	1.9.2	CC(C)CC(Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)c3ccc(cc3)N

221716

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