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Summary Geometry Related PDB entries

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Summary

Name:	N-benzyl-3-{[(2Z,4S)-2-imino-4-methyl-6-oxo-4-(propan-2-yl)tetrahydropyrimidin-1(2H)-yl]methyl}benzamide
Formula:	C23 H28 N4 O2
Formal charge:	0
Formula weight:	392.494 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-benzyl-3-{[(2Z,4S)-2-imino-4-methyl-6-oxo-4-(propan-2-yl)tetrahydropyrimidin-1(2H)-yl]methyl}benzamide
OpenEye OEToolkits	1.9.2	3-[[(4S)-2-azanylidene-4-methyl-6-oxidanylidene-4-propan-2-yl-1,3-diazinan-1-yl]methyl]-N-(phenylmethyl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NCc1ccccc1)c2cc(ccc2)CN3C(=[N@H])NC(CC3=O)(C)C(C)C
InChI	InChI	1.03	InChI=1S/C23H28N4O2/c1-16(2)23(3)13-20(28)27(22(24)26-23)15-18-10-7-11-19(12-18)21(29)25-14-17-8-5-4-6-9-17/h4-12,16H,13-15H2,1-3H3,(H2,24,26)(H,25,29)/t23-/m0/s1
InChIKey	InChI	1.03	OFTSPVADFMQIGQ-QHCPKHFHSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@]1(C)CC(=O)N(Cc2cccc(c2)C(=O)NCc3ccccc3)C(=N)N1
SMILES	CACTVS	3.385	CC(C)[C]1(C)CC(=O)N(Cc2cccc(c2)C(=O)NCc3ccccc3)C(=N)N1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	[H]/N=C\1/N[C@](CC(=O)N1Cc2cccc(c2)C(=O)NCc3ccccc3)(C)C(C)C
SMILES	OpenEye OEToolkits	1.9.2	CC(C)C1(CC(=O)N(C(=N)N1)Cc2cccc(c2)C(=O)NCc3ccccc3)C

222415

건을2024-07-10부터공개중

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