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Summary Geometry Related PDB entries

KGG

Summary

Name:	(3R,5R)-3-methoxy-5-(4-methoxyphenyl)-5-(3-pyridin-3-ylphenyl)-3,4-dihydropyrrol-2-amine
Formula:	C23 H23 N3 O2
Formal charge:	0
Formula weight:	373.448 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O(c1ccc(cc1)C2(N=C(N)C(OC)C2)c3cc(ccc3)c4cccnc4)C
InChI	InChI	1.03	InChI=1S/C23H23N3O2/c1-27-20-10-8-18(9-11-20)23(14-21(28-2)22(24)26-23)19-7-3-5-16(13-19)17-6-4-12-25-15-17/h3-13,15,21H,14H2,1-2H3,(H2,24,26)/t21-,23-/m1/s1
InChIKey	InChI	1.03	XBWQSEBJKSPBBV-FYYLOGMGSA-N
SMILES_CANONICAL	CACTVS	3.385	CO[C@@H]1C[C@@](N=C1N)(c2ccc(OC)cc2)c3cccc(c3)c4cccnc4
SMILES	CACTVS	3.385	CO[CH]1C[C](N=C1N)(c2ccc(OC)cc2)c3cccc(c3)c4cccnc4
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	COc1ccc(cc1)[C@]2(C[C@H](C(=N2)N)OC)c3cccc(c3)c4cccnc4
SMILES	OpenEye OEToolkits	1.9.2	COc1ccc(cc1)C2(CC(C(=N2)N)OC)c3cccc(c3)c4cccnc4

224201

PDB entries from 2024-08-28

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