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Summary Geometry Related PDB entries

A94

Summary

Name:	N-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)METHYL]-3-{[(E)-(2-OXODIHYDROFURAN-3(2H)-YLIDENE)METHYL]AMINO}BENZENESULFONAMIDE
Formula:	C17 H19 N5 O4 S
Formal charge:	0
Formula weight:	389.429 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-[(2-amino-6-methylpyrimidin-4-yl)methyl]-3-{[(E)-(2-oxodihydrofuran-3(2H)-ylidene)methyl]amino}benzenesulfonamide
OpenEye OEToolkits	1.5.0	N-[(2-amino-6-methyl-pyrimidin-4-yl)methyl]-3-[[(E)-(2-oxooxolan-3-ylidene)methyl]amino]benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(NCc1nc(nc(c1)C)N)c3cc(N\C=C2\C(=O)OCC2)ccc3
SMILES_CANONICAL	CACTVS	3.341	Cc1cc(CN[S](=O)(=O)c2cccc(N\C=C3/CCOC3=O)c2)nc(N)n1
SMILES	CACTVS	3.341	Cc1cc(CN[S](=O)(=O)c2cccc(NC=C3CCOC3=O)c2)nc(N)n1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1cc(nc(n1)N)CNS(=O)(=O)c2cccc(c2)N\C=C\3/CCOC3=O
SMILES	OpenEye OEToolkits	1.5.0	Cc1cc(nc(n1)N)CNS(=O)(=O)c2cccc(c2)NC=C3CCOC3=O
InChI	InChI	1.03	InChI=1S/C17H19N5O4S/c1-11-7-14(22-17(18)21-11)10-20-27(24,25)15-4-2-3-13(8-15)19-9-12-5-6-26-16(12)23/h2-4,7-9,19-20H,5-6,10H2,1H3,(H2,18,21,22)/b12-9+
InChIKey	InChI	1.03	VCOKUBHAJVTVNG-FMIVXFBMSA-N

223532

PDB entries from 2024-08-07

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