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Summary Geometry Related PDB entries

30E

Summary

Name:	(3R,4R)-1-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-3-ethylpiperidine-4-carboxylic acid
Formula:	C21 H28 N4 O5
Formal charge:	0
Formula weight:	416.471 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(3R,4R)-1-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-3-ethylpiperidine-4-carboxylic acid
OpenEye OEToolkits	1.6.1	(1R,3R,4R)-1-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-3-ethyl-piperidine-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C3CCN(c2nc(c1cc(OC)c(OC)c(OC)c1)cnc2N)CC3CC
SMILES_CANONICAL	CACTVS	3.352	CC[C@H]1CN(CC[C@H]1C(O)=O)c2nc(cnc2N)c3cc(OC)c(OC)c(OC)c3
SMILES	CACTVS	3.352	CC[CH]1CN(CC[CH]1C(O)=O)c2nc(cnc2N)c3cc(OC)c(OC)c(OC)c3
SMILES_CANONICAL	OpenEye OEToolkits	1.6.1	CC[C@H]1C[N@@](CC[C@H]1C(=O)O)c2c(ncc(n2)c3cc(c(c(c3)OC)OC)OC)N
SMILES	OpenEye OEToolkits	1.6.1	CCC1CN(CCC1C(=O)O)c2c(ncc(n2)c3cc(c(c(c3)OC)OC)OC)N
InChI	InChI	1.03	InChI=1S/C21H28N4O5/c1-5-12-11-25(7-6-14(12)21(26)27)20-19(22)23-10-15(24-20)13-8-16(28-2)18(30-4)17(9-13)29-3/h8-10,12,14H,5-7,11H2,1-4H3,(H2,22,23)(H,26,27)/t12-,14+/m0/s1
InChIKey	InChI	1.03	MQOJTCBESRAKQA-GXTWGEPZSA-N

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