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Summary Geometry Related PDB entries

1GG

Summary

Name:	(6S)-N-(4-carbamimidoylbenzyl)-1-chloro-3-(cyclobutylamino)-8,8-diethyl-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide
Formula:	C24 H31 Cl N6 O2
Formal charge:	0
Formula weight:	470.995 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(6S)-N-(4-carbamimidoylbenzyl)-1-chloro-3-(cyclobutylamino)-8,8-diethyl-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide
OpenEye OEToolkits	1.7.6	N-[(4-carbamimidoylphenyl)methyl]-1-chloranyl-3-(cyclobutylamino)-8,8-diethyl-4-oxidanylidene-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1C(=NC(Cl)=C3N1C(C(=O)NCc2ccc(C(=[N@H])N)cc2)CC3(CC)CC)NC4CCC4
InChI	InChI	1.03	InChI=1S/C24H31ClN6O2/c1-3-24(4-2)12-17(22(32)28-13-14-8-10-15(11-9-14)20(26)27)31-18(24)19(25)30-21(23(31)33)29-16-6-5-7-16/h8-11,16-17H,3-7,12-13H2,1-2H3,(H3,26,27)(H,28,32)(H,29,30)/t17-/m0/s1
InChIKey	InChI	1.03	PSBXYQNRXKCBMB-KRWDZBQOSA-N
SMILES_CANONICAL	CACTVS	3.370	CCC1(CC)C[C@H](N2C(=O)C(=NC(=C12)Cl)NC3CCC3)C(=O)NCc4ccc(cc4)C(N)=N
SMILES	CACTVS	3.370	CCC1(CC)C[CH](N2C(=O)C(=NC(=C12)Cl)NC3CCC3)C(=O)NCc4ccc(cc4)C(N)=N
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	[H]/N=C(/c1ccc(cc1)CNC(=O)C2CC(C3=C(N=C(C(=O)N23)NC4CCC4)Cl)(CC)CC)\N
SMILES	OpenEye OEToolkits	1.7.6	CCC1(CC(N2C1=C(N=C(C2=O)NC3CCC3)Cl)C(=O)NCc4ccc(cc4)C(=N)N)CC

221716

PDB entries from 2024-06-26

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