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

I0I

Summary

Name:	3-[(R)-[(2E,4S)-2-imino-4-methyl-6-oxo-4-(propan-2-yl)-1,3-diazinan-1-yl](phenyl)methyl]-N-[(1S)-1-phenylethyl]benzamide
Formula:	C30 H34 N4 O2
Formal charge:	0
Formula weight:	482.617 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[(R)-[(2E,4S)-2-imino-4-methyl-6-oxo-4-(propan-2-yl)-1,3-diazinan-1-yl](phenyl)methyl]-N-[(1S)-1-phenylethyl]benzamide
OpenEye OEToolkits	2.0.7	3-[(~{R})-[(4~{S})-2-azanylidene-4-methyl-6-oxidanylidene-4-propan-2-yl-1,3-diazinan-1-yl]-phenyl-methyl]-~{N}-[(1~{S})-1-phenylethyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(NC(=O)c1cc(ccc1)C(c1ccccc1)N1C(=N)NC(C)(CC1=O)C(C)C)c1ccccc1
InChI	InChI	1.03	InChI=1S/C30H34N4O2/c1-20(2)30(4)19-26(35)34(29(31)33-30)27(23-14-9-6-10-15-23)24-16-11-17-25(18-24)28(36)32-21(3)22-12-7-5-8-13-22/h5-18,20-21,27H,19H2,1-4H3,(H2,31,33)(H,32,36)/t21-,27+,30-/m0/s1
InChIKey	InChI	1.03	GYWZRASVOLJLOW-HAALKUMUSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@]1(C)CC(=O)N([C@H](c2ccccc2)c3cccc(c3)C(=O)N[C@@H](C)c4ccccc4)C(=N)N1
SMILES	CACTVS	3.385	CC(C)[C]1(C)CC(=O)N([CH](c2ccccc2)c3cccc(c3)C(=O)N[CH](C)c4ccccc4)C(=N)N1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[H]/N=C/1\N[C@](CC(=O)N1[C@H](c2ccccc2)c3cccc(c3)C(=O)N[C@@H](C)c4ccccc4)(C)C(C)C
SMILES	OpenEye OEToolkits	2.0.7	CC(C)C1(CC(=O)N(C(=N)N1)C(c2ccccc2)c3cccc(c3)C(=O)NC(C)c4ccccc4)C

222624

PDB entries from 2024-07-17

PDB statistics

PDBj update info

Contact PDBj

numon