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Summary Geometry Related PDB entries

H7J

Summary

Name:	N-[(1S)-1-{1-[(1R,3E)-1-ACETYLPENT-3-EN-1-YL]-1H-1,2,3-TRIAZOL-4-YL}-1,2-DIMETHYLPROPYL]BENZAMIDE
Formula:	C21 H28 N4 O2
Formal charge:	0
Formula weight:	368.473 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-[(1S)-1-{1-[(1R,3E)-1-acetylpent-3-en-1-yl]-1H-1,2,3-triazol-4-yl}-1,2-dimethylpropyl]benzamide
OpenEye OEToolkits	1.5.0	N-[(2S)-3-methyl-2-[1-[(E)-2-oxohept-5-en-3-yl]-1,2,3-triazol-4-yl]butan-2-yl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(C(n1nnc(c1)C(NC(=O)c2ccccc2)(C)C(C)C)C/C=C/C)C
SMILES_CANONICAL	CACTVS	3.341	C/C=C/C[C@@H](n1cc(nn1)[C@@](C)(NC(=O)c2ccccc2)C(C)C)C(C)=O
SMILES	CACTVS	3.341	CC=CC[CH](n1cc(nn1)[C](C)(NC(=O)c2ccccc2)C(C)C)C(C)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C\C=C\CC(C(=O)C)n1cc(nn1)[C@](C)(C(C)C)NC(=O)c2ccccc2
SMILES	OpenEye OEToolkits	1.5.0	CC=CCC(C(=O)C)n1cc(nn1)C(C)(C(C)C)NC(=O)c2ccccc2
InChI	InChI	1.03	InChI=1S/C21H28N4O2/c1-6-7-13-18(16(4)26)25-14-19(23-24-25)21(5,15(2)3)22-20(27)17-11-9-8-10-12-17/h6-12,14-15,18H,13H2,1-5H3,(H,22,27)/b7-6+/t18-,21+/m1/s1
InChIKey	InChI	1.03	OEHUTYXPQSSKAK-RVLLMHTFSA-N

218500

PDB entries from 2024-04-17

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