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Summary Geometry Related PDB entries

RT0

Summary

Name:	(2S,4S)-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]pyrrolidine-2-carboxylic acid
Formula:	C13 H13 F N4 O2
Formal charge:	0
Formula weight:	276.266 Da
Component type:	L-PEPTIDE LINKING

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C3NCC(n1nnc(c1)c2ccc(F)cc2)C3
InChI	InChI	1.03	InChI=1S/C13H13FN4O2/c14-9-3-1-8(2-4-9)12-7-18(17-16-12)10-5-11(13(19)20)15-6-10/h1-4,7,10-11,15H,5-6H2,(H,19,20)/t10-,11-/m0/s1
InChIKey	InChI	1.03	ZOARAQYNIFGSNI-QWRGUYRKSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)[C@@H]1C[C@@H](CN1)n2cc(nn2)c3ccc(F)cc3
SMILES	CACTVS	3.385	OC(=O)[CH]1C[CH](CN1)n2cc(nn2)c3ccc(F)cc3
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(ccc1c2cn(nn2)[C@H]3C[C@H](NC3)C(=O)O)F
SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1c2cn(nn2)C3CC(NC3)C(=O)O)F

222415

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