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Summary Geometry Related PDB entries

4YN

Summary

Name:	(2R,5R)-4-[2-(6-benzyl-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazin-1-ium
Formula:	C25 H35 N4 O2
Formal charge:	1
Formula weight:	423.571 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R,5R)-4-[2-(6-benzyl-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazin-1-ium
OpenEye OEToolkits	1.9.2	1-[3,3-dimethyl-6-(phenylmethyl)-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methyl-piperazin-4-ium-1-yl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COCC4C[NH2+]C(C)CN4CC(=O)N3CC(c2c3cc(Cc1ccccc1)nc2)(C)C
InChI	InChI	1.03	InChI=1S/C25H34N4O2/c1-18-14-28(21(12-26-18)16-31-4)15-24(30)29-17-25(2,3)22-13-27-20(11-23(22)29)10-19-8-6-5-7-9-19/h5-9,11,13,18,21,26H,10,12,14-17H2,1-4H3/p+1/t18-,21-/m1/s1
InChIKey	InChI	1.03	XOZJVPQFZSCGTE-WIYYLYMNSA-O
SMILES_CANONICAL	CACTVS	3.385	COC[C@H]1C[NH2+][C@H](C)CN1CC(=O)N2CC(C)(C)c3cnc(Cc4ccccc4)cc23
SMILES	CACTVS	3.385	COC[CH]1C[NH2+][CH](C)CN1CC(=O)N2CC(C)(C)c3cnc(Cc4ccccc4)cc23
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	C[C@@H]1CN([C@H](C[NH2+]1)COC)CC(=O)N2CC(c3c2cc(nc3)Cc4ccccc4)(C)C
SMILES	OpenEye OEToolkits	1.9.2	CC1CN(C(C[NH2+]1)COC)CC(=O)N2CC(c3c2cc(nc3)Cc4ccccc4)(C)C

222624

數據於2024-07-17公開中

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