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Summary Geometry Related PDB entries

I5R

Summary

Name:	(2R)-2-(1H-indol-3-ylmethyl)-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one
Formula:	C16 H14 N4 O
Formal charge:	0
Formula weight:	278.309 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R)-2-(1H-indol-3-ylmethyl)-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one
OpenEye OEToolkits	1.7.6	(2R)-2-(1H-indol-3-ylmethyl)-2,4-dihydro-1H-pyrido[2,3-b]pyrazin-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2Nc1ncccc1NC2Cc4c3ccccc3nc4
InChI	InChI	1.03	InChI=1S/C16H14N4O/c21-16-14(19-13-6-3-7-17-15(13)20-16)8-10-9-18-12-5-2-1-4-11(10)12/h1-7,9,14,18-19H,8H2,(H,17,20,21)/t14-/m1/s1
InChIKey	InChI	1.03	DNASGFXXJPEUMJ-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.370	O=C1Nc2ncccc2N[C@@H]1Cc3c[nH]c4ccccc34
SMILES	CACTVS	3.370	O=C1Nc2ncccc2N[CH]1Cc3c[nH]c4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)c(c[nH]2)C[C@@H]3C(=O)Nc4c(cccn4)N3
SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)c(c[nH]2)CC3C(=O)Nc4c(cccn4)N3

223532

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