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Summary Geometry Related PDB entries

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Summary

Name:	(S)-1-(2'-AMINO-2'-CARBOXYETHYL)-3-[(2-CARBOXYTHIEN-3-YL)METHYL]THIENO[3,4-D]PYRIMIDIN-2,4-DIONE
Formula:	C15 H13 N3 O6 S2
Formal charge:	0
Formula weight:	395.41 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-({1-[(2S)-2-amino-2-carboxyethyl]-2,4-dioxo-1,2-dihydrothieno[3,4-d]pyrimidin-3(4H)-yl}methyl)thiophene-2-carboxylic acid
OpenEye OEToolkits	1.7.2	3-[[1-[(2S)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]-2,4-bis(oxidanylidene)thieno[3,4-d]pyrimidin-3-yl]methyl]thiophene-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(N)CN1C(=O)N(C(=O)c2cscc12)Cc3c(scc3)C(=O)O
InChI	InChI	1.03	InChI=1S/C15H13N3O6S2/c16-9(13(20)21)4-17-10-6-25-5-8(10)12(19)18(15(17)24)3-7-1-2-26-11(7)14(22)23/h1-2,5-6,9H,3-4,16H2,(H,20,21)(H,22,23)/t9-/m0/s1
InChIKey	InChI	1.03	LSNSPQPOGKSTHQ-VIFPVBQESA-N
SMILES_CANONICAL	CACTVS	3.370	N[C@@H](CN1C(=O)N(Cc2ccsc2C(O)=O)C(=O)c3cscc13)C(O)=O
SMILES	CACTVS	3.370	N[CH](CN1C(=O)N(Cc2ccsc2C(O)=O)C(=O)c3cscc13)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	c1csc(c1CN2C(=O)c3cscc3N(C2=O)C[C@@H](C(=O)O)N)C(=O)O
SMILES	OpenEye OEToolkits	1.7.2	c1csc(c1CN2C(=O)c3cscc3N(C2=O)CC(C(=O)O)N)C(=O)O

223532

PDB entries from 2024-08-07

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