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Summary Geometry Related PDB entries

54M

Summary

Name:	(5R)-5-(4-methoxyphenyl)-5-(3-pyrimidin-5-ylphenyl)-3,4-dihydropyrrol-2-amine
Formula:	C21 H20 N4 O
Formal charge:	0
Formula weight:	344.41 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R)-2-(4-methoxyphenyl)-2-[3-(pyrimidin-5-yl)phenyl]-3,4-dihydro-2H-pyrrol-5-amine
OpenEye OEToolkits	1.9.2	(5R)-5-(4-methoxyphenyl)-5-(3-pyrimidin-5-ylphenyl)-3,4-dihydropyrrol-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O(c1ccc(cc1)C2(N=C(N)CC2)c3cc(ccc3)c4cncnc4)C
InChI	InChI	1.03	InChI=1S/C21H20N4O/c1-26-19-7-5-17(6-8-19)21(10-9-20(22)25-21)18-4-2-3-15(11-18)16-12-23-14-24-13-16/h2-8,11-14H,9-10H2,1H3,(H2,22,25)/t21-/m1/s1
InChIKey	InChI	1.03	MLDNPVIFXVSEGX-OAQYLSRUSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)[C@]2(CCC(=N2)N)c3cccc(c3)c4cncnc4
SMILES	CACTVS	3.385	COc1ccc(cc1)[C]2(CCC(=N2)N)c3cccc(c3)c4cncnc4
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	COc1ccc(cc1)[C@]2(CCC(=N2)N)c3cccc(c3)c4cncnc4
SMILES	OpenEye OEToolkits	1.9.2	COc1ccc(cc1)C2(CCC(=N2)N)c3cccc(c3)c4cncnc4

222926

数据于2024-07-24公开中

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