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Summary Geometry Related PDB entries

U8L

Summary

Name:	(1R,8S,13S)-8-[(4-hydroxy-9,10-dioxo-9,10-dihydroanthracen-1-yl)amino]-12-methoxy-10-methylbicyclo[7.3.1]trideca-9,11-diene-2,6-diyne-13-carbaldehyde
Formula:	C30 H23 N O5
Formal charge:	0
Formula weight:	477.507 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1R,8S,13S)-8-[(4-hydroxy-9,10-dioxo-9,10-dihydroanthracen-1-yl)amino]-12-methoxy-10-methylbicyclo[7.3.1]trideca-9,11-diene-2,6-diyne-13-carbaldehyde
OpenEye OEToolkits	2.0.7	(2~{S},9~{R},13~{S})-10-methoxy-12-methyl-2-[[4-oxidanyl-9,10-bis(oxidanylidene)anthracen-1-yl]amino]bicyclo[7.3.1]trideca-1(12),10-dien-3,7-diyne-13-carbaldehyde

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1ccc(NC2C#CCCC#CC3C(=CC(C)=C2C3C=O)OC)c2c1C(=O)c1ccccc1C2=O
InChI	InChI	1.06	InChI=1S/C30H23NO5/c1-17-15-25(36-2)18-9-5-3-4-6-12-22(26(17)21(18)16-32)31-23-13-14-24(33)28-27(23)29(34)19-10-7-8-11-20(19)30(28)35/h7-8,10-11,13-16,18,21-22,31,33H,3-4H2,1-2H3/t18-,21-,22-/m0/s1
InChIKey	InChI	1.06	NLNOIBOHBHXKKN-NYVOZVTQSA-N
SMILES_CANONICAL	CACTVS	3.385	COC1=CC(=C2[C@@H](Nc3ccc(O)c4C(=O)c5ccccc5C(=O)c34)C#CCCC#C[C@H]1[C@@H]2C=O)C
SMILES	CACTVS	3.385	COC1=CC(=C2[CH](Nc3ccc(O)c4C(=O)c5ccccc5C(=O)c34)C#CCCC#C[CH]1[CH]2C=O)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1=C2[C@H](C#CCCC#C[C@@H]([C@@H]2C=O)C(=C1)OC)Nc3ccc(c4c3C(=O)c5ccccc5C4=O)O
SMILES	OpenEye OEToolkits	2.0.7	CC1=C2C(C#CCCC#CC(C2C=O)C(=C1)OC)Nc3ccc(c4c3C(=O)c5ccccc5C4=O)O

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PDB entries from 2024-07-10

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