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Summary Geometry Related PDB entries

FOD

Summary

Name:	(2S)-2-amino-4-[1-(trans-4-hydroxycyclohexyl)-1H-1,2,3-triazol-4-yl]butanoic acid
Formula:	C12 H20 N4 O3
Formal charge:	0
Formula weight:	268.312 Da
Component type:	L-peptide linking

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-2-amino-4-[1-(trans-4-hydroxycyclohexyl)-1H-1,2,3-triazol-4-yl]butanoic acid
OpenEye OEToolkits	2.0.6	(2~{S})-2-azanyl-4-[1-(4-oxidanylcyclohexyl)-1,2,3-triazol-4-yl]butanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(nnn(c1)C2CCC(CC2)O)CCC(N)C(O)=O
InChI	InChI	1.03	InChI=1S/C12H20N4O3/c13-11(12(18)19)6-1-8-7-16(15-14-8)9-2-4-10(17)5-3-9/h7,9-11,17H,1-6,13H2,(H,18,19)/t9-,10-,11-/m0/s1
InChIKey	InChI	1.03	UMDKTMNWTHWTPL-DCAQKATOSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@@H](CCc1cn(nn1)[C@H]2CC[C@H](O)CC2)C(O)=O
SMILES	CACTVS	3.385	N[CH](CCc1cn(nn1)[CH]2CC[CH](O)CC2)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1c(nnn1C2CCC(CC2)O)CC[C@@H](C(=O)O)N
SMILES	OpenEye OEToolkits	2.0.6	c1c(nnn1C2CCC(CC2)O)CCC(C(=O)O)N

218853

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