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Summary Geometry Related PDB entries

UBF

Summary

Name:	3-({3-[(2S)-2-amino-2-carboxyethyl]-5-bromo-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl}methyl)thiophene-2-carboxylic acid
Formula:	C13 H12 Br N3 O6 S
Formal charge:	0
Formula weight:	418.22 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-({3-[(2S)-2-amino-2-carboxyethyl]-5-bromo-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl}methyl)thiophene-2-carboxylic acid
OpenEye OEToolkits	1.5.0	3-[[3-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-5-bromo-2,6-dioxo-pyrimidin-1-yl]methyl]thiophene-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(N)CN1C(=O)N(C(=O)C(Br)=C1)Cc2c(scc2)C(=O)O
SMILES_CANONICAL	CACTVS	3.341	N[C@@H](CN1C=C(Br)C(=O)N(Cc2ccsc2C(O)=O)C1=O)C(O)=O
SMILES	CACTVS	3.341	N[CH](CN1C=C(Br)C(=O)N(Cc2ccsc2C(O)=O)C1=O)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1csc(c1CN2C(=O)C(=CN(C2=O)C[C@@H](C(=O)O)N)Br)C(=O)O
SMILES	OpenEye OEToolkits	1.5.0	c1csc(c1CN2C(=O)C(=CN(C2=O)CC(C(=O)O)N)Br)C(=O)O
InChI	InChI	1.03	InChI=1S/C13H12BrN3O6S/c14-7-4-16(5-8(15)11(19)20)13(23)17(10(7)18)3-6-1-2-24-9(6)12(21)22/h1-2,4,8H,3,5,15H2,(H,19,20)(H,21,22)/t8-/m0/s1
InChIKey	InChI	1.03	KKTBJRLDYITGOV-QMMMGPOBSA-N

224931

數據於2024-09-11公開中

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