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Summary Geometry Related PDB entries

PP0

Summary

Name:	ethyl 4-[(4-benzylpiperazin-1-yl)carbonyl]-1-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
Formula:	C23 H31 N3 O3
Formal charge:	0
Formula weight:	397.511 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	11.02	ethyl 4-[(4-benzylpiperazin-1-yl)carbonyl]-1-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
OpenEye OEToolkits	1.6.1	ethyl 1-ethyl-3,5-dimethyl-4-[4-(phenylmethyl)piperazin-1-yl]carbonyl-pyrrole-2-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	O=C(OCC)c1c(c(c(n1CC)C)C(=O)N3CCN(Cc2ccccc2)CC3)C
SMILES_CANONICAL	CACTVS	3.352	CCOC(=O)c1n(CC)c(C)c(c1C)C(=O)N2CCN(CC2)Cc3ccccc3
SMILES	CACTVS	3.352	CCOC(=O)c1n(CC)c(C)c(c1C)C(=O)N2CCN(CC2)Cc3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CCn1c(c(c(c1C(=O)OCC)C)C(=O)N2CCN(CC2)Cc3ccccc3)C
SMILES	OpenEye OEToolkits	1.7.0	CCn1c(c(c(c1C(=O)OCC)C)C(=O)N2CCN(CC2)Cc3ccccc3)C
InChI	InChI	1.03	InChI=1S/C23H31N3O3/c1-5-26-18(4)20(17(3)21(26)23(28)29-6-2)22(27)25-14-12-24(13-15-25)16-19-10-8-7-9-11-19/h7-11H,5-6,12-16H2,1-4H3
InChIKey	InChI	1.03	BEPDKTMMVYTHND-UHFFFAOYSA-N

225946

数据于2024-10-09公开中

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