English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

GIY

Summary

Name:	(2S)-N-hydroxy-3-(4-methoxyphenyl)-2-[4-({[5-(pyridin-2-yl)thiophene-2-sulfonyl]amino}methyl)-1H-1,2,3-triazol-1-yl]propanamide
Formula:	C22 H22 N6 O5 S2
Formal charge:	0
Formula weight:	514.577 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-N-hydroxy-3-(4-methoxyphenyl)-2-[4-({[5-(pyridin-2-yl)thiophene-2-sulfonyl]amino}methyl)-1H-1,2,3-triazol-1-yl]propanamide
OpenEye OEToolkits	2.0.7	(2~{S})-3-(4-methoxyphenyl)-~{N}-oxidanyl-2-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]-1,2,3-triazol-1-yl]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(NCc1cn(nn1)C(Cc1ccc(OC)cc1)C(=O)NO)c1ccc(s1)c1ncccc1
InChI	InChI	1.03	InChI=1S/C22H22N6O5S2/c1-33-17-7-5-15(6-8-17)12-19(22(29)26-30)28-14-16(25-27-28)13-24-35(31,32)21-10-9-20(34-21)18-4-2-3-11-23-18/h2-11,14,19,24,30H,12-13H2,1H3,(H,26,29)/t19-/m0/s1
InChIKey	InChI	1.03	VCCACZUFRCVVFN-IBGZPJMESA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(C[C@H](n2cc(CN[S](=O)(=O)c3sc(cc3)c4ccccn4)nn2)C(=O)NO)cc1
SMILES	CACTVS	3.385	COc1ccc(C[CH](n2cc(CN[S](=O)(=O)c3sc(cc3)c4ccccn4)nn2)C(=O)NO)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)C[C@@H](C(=O)NO)n2cc(nn2)CNS(=O)(=O)c3ccc(s3)c4ccccn4
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)CC(C(=O)NO)n2cc(nn2)CNS(=O)(=O)c3ccc(s3)c4ccccn4

222415

건을2024-07-10부터공개중

PDB statistics

PDBj update info

Contact PDBj

numon