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Summary Geometry Related PDB entries

3V8

Summary

Name:	(4S)-4-[4-(2-carboxyethyl)-1H-1,2,3-triazol-1-yl]-L-proline
Formula:	C10 H14 N4 O4
Formal charge:	0
Formula weight:	254.243 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S)-4-[4-(2-carboxyethyl)-1H-1,2,3-triazol-1-yl]-L-proline
OpenEye OEToolkits	1.9.2	(2S,4S)-4-[4-(3-hydroxy-3-oxopropyl)-1,2,3-triazol-1-yl]pyrrolidine-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C2NCC(n1nnc(c1)CCC(=O)O)C2
InChI	InChI	1.03	InChI=1S/C10H14N4O4/c15-9(16)2-1-6-5-14(13-12-6)7-3-8(10(17)18)11-4-7/h5,7-8,11H,1-4H2,(H,15,16)(H,17,18)/t7-,8-/m0/s1
InChIKey	InChI	1.03	HRFDVDAKRKYOIW-YUMQZZPRSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)CCc1cn(nn1)[C@@H]2CN[C@@H](C2)C(O)=O
SMILES	CACTVS	3.385	OC(=O)CCc1cn(nn1)[CH]2CN[CH](C2)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1c(nnn1[C@H]2C[C@H](NC2)C(=O)O)CCC(=O)O
SMILES	OpenEye OEToolkits	1.9.2	c1c(nnn1C2CC(NC2)C(=O)O)CCC(=O)O

227344

數據於2024-11-13公開中

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