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Summary Geometry Related PDB entries

CEI

Summary

Name:	N-[3-BENZYL-5-(4-HYDROXYPHENYL)PYRAZIN-2-YL]-2-(4-HYDROXYPHENYL)ACETAMIDE
Synonyms:	COELENTERAMIDE
Formula:	C25 H21 N3 O3
Formal charge:	0
Formula weight:	411.453 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-[3-benzyl-5-(4-hydroxyphenyl)pyrazin-2-yl]-2-(4-hydroxyphenyl)acetamide
OpenEye OEToolkits	1.5.0	2-(4-hydroxyphenyl)-N-[5-(4-hydroxyphenyl)-3-(phenylmethyl)pyrazin-2-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(Nc1ncc(nc1Cc2ccccc2)c3ccc(O)cc3)Cc4ccc(O)cc4
SMILES_CANONICAL	CACTVS	3.341	Oc1ccc(CC(=O)Nc2ncc(nc2Cc3ccccc3)c4ccc(O)cc4)cc1
SMILES	CACTVS	3.341	Oc1ccc(CC(=O)Nc2ncc(nc2Cc3ccccc3)c4ccc(O)cc4)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(cc1)Cc2c(ncc(n2)c3ccc(cc3)O)NC(=O)Cc4ccc(cc4)O
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)Cc2c(ncc(n2)c3ccc(cc3)O)NC(=O)Cc4ccc(cc4)O
InChI	InChI	1.03	InChI=1S/C25H21N3O3/c29-20-10-6-18(7-11-20)15-24(31)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(30)13-9-19/h1-13,16,29-30H,14-15H2,(H,26,28,31)
InChIKey	InChI	1.03	CJIIERPDFZUYPI-UHFFFAOYSA-N

221051

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