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Summary Geometry Related PDB entries

M0D

Summary

Name:	2-[(2R,5R,6S)-5-hydroxy-1,2,4,5,6,7-hexahydro-3H-2,6-methanoazocino[5,4-b]indol-3-yl]acetamide
Formula:	C16 H19 N3 O2
Formal charge:	0
Formula weight:	285.341 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[(2R,5R,6S)-5-hydroxy-1,2,4,5,6,7-hexahydro-3H-2,6-methanoazocino[5,4-b]indol-3-yl]acetamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N4(C1CC(c3c(C1)c2c(cccc2)n3)C(C4)O)CC(N)=O
InChI	InChI	1.03	InChI=1S/C16H19N3O2/c17-15(21)8-19-7-14(20)12-6-9(19)5-11-10-3-1-2-4-13(10)18-16(11)12/h1-4,9,12,14,18,20H,5-8H2,(H2,17,21)/t9-,12+,14-/m0/s1
InChIKey	InChI	1.03	XUAJXPXSOUOOHU-BHYNMZESSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=O)CN1C[C@H](O)[C@H]2C[C@@H]1Cc3c2[nH]c4ccccc34
SMILES	CACTVS	3.385	NC(=O)CN1C[CH](O)[CH]2C[CH]1Cc3c2[nH]c4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)c3c([nH]2)[C@@H]4C[C@H](C3)N(C[C@@H]4O)CC(=O)N
SMILES	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)c3c([nH]2)C4CC(C3)N(CC4O)CC(=O)N

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