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Summary Geometry Related PDB entries

92W

Summary

Name:	2-amino-1-[(3S)-3-methyl-4-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepan-1-yl]ethan-1-one
Formula:	C18 H24 N4 O3 S
Formal charge:	0
Formula weight:	376.473 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-amino-1-[(3S)-3-methyl-4-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepan-1-yl]ethan-1-one
OpenEye OEToolkits	2.0.7	2-azanyl-1-[(3~{S})-3-methyl-4-(4-methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(c1cccc2cncc(C)c21)N1CCCN(CC1C)C(=O)CN
InChI	InChI	1.03	InChI=1S/C18H24N4O3S/c1-13-10-20-11-15-5-3-6-16(18(13)15)26(24,25)22-8-4-7-21(12-14(22)2)17(23)9-19/h3,5-6,10-11,14H,4,7-9,12,19H2,1-2H3/t14-/m0/s1
InChIKey	InChI	1.03	CMKMGFAUKPAOMG-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1CN(CCCN1[S](=O)(=O)c2cccc3cncc(C)c23)C(=O)CN
SMILES	CACTVS	3.385	C[CH]1CN(CCCN1[S](=O)(=O)c2cccc3cncc(C)c23)C(=O)CN
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cncc2c1c(ccc2)S(=O)(=O)N3CCCN(C[C@@H]3C)C(=O)CN
SMILES	OpenEye OEToolkits	2.0.7	Cc1cncc2c1c(ccc2)S(=O)(=O)N3CCCN(CC3C)C(=O)CN

230744

数据于2025-01-29公开中

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