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Summary Geometry Related PDB entries

WVR

Summary

Name:	(3aR,4S,9bS)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide
Formula:	C18 H20 N2 O3 S
Formal charge:	0
Formula weight:	344.428 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3aR,4S,9bS)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide
OpenEye OEToolkits	2.0.7	(3~{a}~{R},4~{S},9~{b}~{S})-4-(4-hydroxyphenyl)-2,3,3~{a},4,5,9~{b}-hexahydro-1~{H}-cyclopenta[c]quinoline-8-sulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	NS(=O)(=O)c1ccc2NC(C3CCCC3c2c1)c1ccc(O)cc1
InChI	InChI	1.06	InChI=1S/C18H20N2O3S/c19-24(22,23)13-8-9-17-16(10-13)14-2-1-3-15(14)18(20-17)11-4-6-12(21)7-5-11/h4-10,14-15,18,20-21H,1-3H2,(H2,19,22,23)/t14-,15+,18+/m0/s1
InChIKey	InChI	1.06	YTRNAPVVNQGWNF-HDMKZQKVSA-N
SMILES_CANONICAL	CACTVS	3.385	N[S](=O)(=O)c1ccc2N[C@@H]([C@@H]3CCC[C@@H]3c2c1)c4ccc(O)cc4
SMILES	CACTVS	3.385	N[S](=O)(=O)c1ccc2N[CH]([CH]3CCC[CH]3c2c1)c4ccc(O)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1[C@@H]2[C@@H]3CCC[C@@H]3c4cc(ccc4N2)S(=O)(=O)N)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C2C3CCCC3c4cc(ccc4N2)S(=O)(=O)N)O

227344

数据于2024-11-13公开中

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