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Summary Geometry Related PDB entries

A1B3P

Summary

Name:	1-[(3R)-3-hydroxy-3-(1H-1,2,3-triazol-4-yl)pyrrolidin-1-yl]-2-[2-(methylsulfanyl)phenyl]ethan-1-one
Formula:	C15 H18 N4 O2 S
Formal charge:	0
Formula weight:	318.394 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	1-[(3R)-3-hydroxy-3-(1H-1,2,3-triazol-4-yl)pyrrolidin-1-yl]-2-[2-(methylsulfanyl)phenyl]ethan-1-one
OpenEye OEToolkits	3.1.0.0	2-(2-methylsulfanylphenyl)-1-[(3~{R})-3-oxidanyl-3-(1~{H}-1,2,3-triazol-4-yl)pyrrolidin-1-yl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CSc1ccccc1CC(=O)N1CCC(O)(C1)c1c[NH]nn1
InChI	InChI	1.06	InChI=1S/C15H18N4O2S/c1-22-12-5-3-2-4-11(12)8-14(20)19-7-6-15(21,10-19)13-9-16-18-17-13/h2-5,9,21H,6-8,10H2,1H3,(H,16,17,18)/t15-/m1/s1
InChIKey	InChI	1.06	SBDJWGHKLQGOOQ-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	CSc1ccccc1CC(=O)N2CC[C@@](O)(C2)c3c[nH]nn3
SMILES	CACTVS	3.385	CSc1ccccc1CC(=O)N2CC[C](O)(C2)c3c[nH]nn3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CSc1ccccc1CC(=O)N2CC[C@@](C2)(c3c[nH]nn3)O
SMILES	OpenEye OEToolkits	3.1.0.0	CSc1ccccc1CC(=O)N2CCC(C2)(c3c[nH]nn3)O

248636

PDB entries from 2026-02-04

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