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Summary Geometry Related PDB entries

6EA

Summary

Name:	(1S)-1-(1H-INDOL-3-YLMETHYL)-2-(2-PYRIDIN-4-YL-[1,7]NAPHTYRIDIN-5-YLOXY)-EHYLAMINE
Formula:	C24 H21 N5 O
Formal charge:	0
Formula weight:	395.456 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2S)-1-(1H-indol-3-yl)-3-[(2-pyridin-4-yl-1,7-naphthyridin-5-yl)oxy]propan-2-amine
OpenEye OEToolkits	1.5.0	(2S)-1-(1H-indol-3-yl)-3-[(2-pyridin-4-yl-1,7-naphthyridin-5-yl)oxy]propan-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n1ccc(cc1)c2nc5c(cc2)c(OCC(N)Cc4c3ccccc3nc4)cnc5
SMILES_CANONICAL	CACTVS	3.341	N[C@H](COc1cncc2nc(ccc12)c3ccncc3)Cc4c[nH]c5ccccc45
SMILES	CACTVS	3.341	N[CH](COc1cncc2nc(ccc12)c3ccncc3)Cc4c[nH]c5ccccc45
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)c(c[nH]2)C[C@@H](COc3cncc4c3ccc(n4)c5ccncc5)N
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)c(c[nH]2)CC(COc3cncc4c3ccc(n4)c5ccncc5)N
InChI	InChI	1.03	InChI=1S/C24H21N5O/c25-18(11-17-12-28-22-4-2-1-3-19(17)22)15-30-24-14-27-13-23-20(24)5-6-21(29-23)16-7-9-26-10-8-16/h1-10,12-14,18,28H,11,15,25H2/t18-/m0/s1
InChIKey	InChI	1.03	DQIXTEDFNFZMCM-SFHVURJKSA-N

222415

PDB entries from 2024-07-10

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