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Summary Geometry Related PDB entries

7NV

Summary

Name:	5-[[[(1S)-2-(butylamino)-2-oxidanylidene-1-phenyl-ethyl]carbamoyl-methyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid
Formula:	C23 H27 N3 O6
Formal charge:	0
Formula weight:	441.477 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-{[{[(1S)-2-(butylamino)-2-oxo-1-phenylethyl]carbamoyl}(methyl)amino]methyl}-1,3-benzodioxole-4-carboxylic acid
OpenEye OEToolkits	1.9.2	5-[[[(1S)-2-(butylamino)-2-oxidanylidene-1-phenyl-ethyl]carbamoyl-methyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NCCCC)C(c1ccccc1)NC(=O)N(C)Cc2ccc3OCOc3c2C(=O)O
InChI	InChI	1.03	InChI=1S/C23H27N3O6/c1-3-4-12-24-21(27)19(15-8-6-5-7-9-15)25-23(30)26(2)13-16-10-11-17-20(32-14-31-17)18(16)22(28)29/h5-11,19H,3-4,12-14H2,1-2H3,(H,24,27)(H,25,30)(H,28,29)/t19-/m0/s1
InChIKey	InChI	1.03	LNHFUNPGWROCBL-IBGZPJMESA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCNC(=O)[C@@H](NC(=O)N(C)Cc1ccc2OCOc2c1C(O)=O)c3ccccc3
SMILES	CACTVS	3.385	CCCCNC(=O)[CH](NC(=O)N(C)Cc1ccc2OCOc2c1C(O)=O)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CCCCNC(=O)[C@H](c1ccccc1)NC(=O)N(C)Cc2ccc3c(c2C(=O)O)OCO3
SMILES	OpenEye OEToolkits	1.9.2	CCCCNC(=O)C(c1ccccc1)NC(=O)N(C)Cc2ccc3c(c2C(=O)O)OCO3

247536

PDB entries from 2026-01-14

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