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Summary Geometry Related PDB entries

O73

Summary

Name:	5-[(4-aminobutyl)amino]-1,2-dimethyl-3-[(4-nitrophenoxy)methyl]-1H-indole-4,7-dione
Formula:	C21 H24 N4 O5
Formal charge:	0
Formula weight:	412.439 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-[(4-aminobutyl)amino]-1,2-dimethyl-3-[(4-nitrophenoxy)methyl]-1H-indole-4,7-dione
OpenEye OEToolkits	1.7.0	5-(4-azanylbutylamino)-1,2-dimethyl-3-[(4-nitrophenoxy)methyl]indole-4,7-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[O-][N+](=O)c3ccc(OCc1c(n(c2c1C(=O)C(=CC2=O)NCCCCN)C)C)cc3
SMILES_CANONICAL	CACTVS	3.370	Cn1c(C)c(COc2ccc(cc2)[N+]([O-])=O)c3C(=O)C(=CC(=O)c13)NCCCCN
SMILES	CACTVS	3.370	Cn1c(C)c(COc2ccc(cc2)[N+]([O-])=O)c3C(=O)C(=CC(=O)c13)NCCCCN
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	Cc1c(c2c(n1C)C(=O)C=C(C2=O)NCCCCN)COc3ccc(cc3)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	1.7.0	Cc1c(c2c(n1C)C(=O)C=C(C2=O)NCCCCN)COc3ccc(cc3)[N+](=O)[O-]
InChI	InChI	1.03	InChI=1S/C21H24N4O5/c1-13-16(12-30-15-7-5-14(6-8-15)25(28)29)19-20(24(13)2)18(26)11-17(21(19)27)23-10-4-3-9-22/h5-8,11,23H,3-4,9-10,12,22H2,1-2H3
InChIKey	InChI	1.03	VZTIVOFFCAESGN-UHFFFAOYSA-N

219140

PDB entries from 2024-05-01

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