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Summary Geometry Related PDB entries

1VL

Summary

Name:	(3S)-1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-3-hydroxy-1,3-dihydro-2H-indol-2-one
Formula:	C21 H23 N3 O4
Formal charge:	0
Formula weight:	381.425 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3S)-1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-3-hydroxy-1,3-dihydro-2H-indol-2-one
OpenEye OEToolkits	1.7.6	(3S)-1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-3-oxidanyl-3H-indol-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2N(c1ccccc1C2O)CN3CCN(CC3)Cc4ccc5OCOc5c4
InChI	InChI	1.03	InChI=1S/C21H23N3O4/c25-20-16-3-1-2-4-17(16)24(21(20)26)13-23-9-7-22(8-10-23)12-15-5-6-18-19(11-15)28-14-27-18/h1-6,11,20,25H,7-10,12-14H2/t20-/m0/s1
InChIKey	InChI	1.03	DHRNQNFHGGYALM-FQEVSTJZSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@@H]1C(=O)N(CN2CCN(CC2)Cc3ccc4OCOc4c3)c5ccccc15
SMILES	CACTVS	3.385	O[CH]1C(=O)N(CN2CCN(CC2)Cc3ccc4OCOc4c3)c5ccccc15
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)[C@@H](C(=O)N2CN3CCN(CC3)Cc4ccc5c(c4)OCO5)O
SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)C(C(=O)N2CN3CCN(CC3)Cc4ccc5c(c4)OCO5)O

226707

数据于2024-10-30公开中

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