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Summary Geometry Related PDB entries

NI7

Summary

Name:	(4aS,7aS)-1,4-bis(3-hydroxybenzyl)hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione
Formula:	C20 H21 N3 O4
Formal charge:	0
Formula weight:	367.398 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4aS,7aS)-1,4-bis(3-hydroxybenzyl)hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione
OpenEye OEToolkits	1.7.0	(4aS,7aS)-1,4-bis[(3-hydroxyphenyl)methyl]-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,4-b]pyrazine-2,3-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1C(=O)N(C3CNCC3N1Cc2cccc(O)c2)Cc4cccc(O)c4
SMILES_CANONICAL	CACTVS	3.370	Oc1cccc(CN2[C@H]3CNC[C@@H]3N(Cc4cccc(O)c4)C(=O)C2=O)c1
SMILES	CACTVS	3.370	Oc1cccc(CN2[CH]3CNC[CH]3N(Cc4cccc(O)c4)C(=O)C2=O)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1cc(cc(c1)O)CN2[C@H]3CNC[C@@H]3N(C(=O)C2=O)Cc4cccc(c4)O
SMILES	OpenEye OEToolkits	1.7.0	c1cc(cc(c1)O)CN2C3CNCC3N(C(=O)C2=O)Cc4cccc(c4)O
InChI	InChI	1.03	InChI=1S/C20H21N3O4/c24-15-5-1-3-13(7-15)11-22-17-9-21-10-18(17)23(20(27)19(22)26)12-14-4-2-6-16(25)8-14/h1-8,17-18,21,24-25H,9-12H2/t17-,18-/m0/s1
InChIKey	InChI	1.03	APIFWVNKKSBMAV-ROUUACIJSA-N

222415

건을2024-07-10부터공개중

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