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Summary Geometry Related PDB entries

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Summary

Name:	3-(4-hydroxyphenyl)-8-[(4-hydroxyphenyl)methyl]-5-(phenylmethyl)-1$l^{4},4,7,8-tetrazabicyclo[4.3.0]nona-1(6),2,4-trien-9-one
Formula:	C25 H21 N4 O3
Formal charge:	1
Formula weight:	425.459 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(phenylmethyl)-1~{H}-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C25H20N4O3/c30-20-10-6-18(7-11-20)15-29-25(32)28-16-23(19-8-12-21(31)13-9-19)26-22(24(28)27-29)14-17-4-2-1-3-5-17/h1-13,16,30-31H,14-15H2/p+1
InChIKey	InChI	1.03	FAFQJYQLYIUGAT-UHFFFAOYSA-O
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(CN2Nc3c(Cc4ccccc4)nc(c[n+]3C2=O)c5ccc(O)cc5)cc1
SMILES	CACTVS	3.385	Oc1ccc(CN2Nc3c(Cc4ccccc4)nc(c[n+]3C2=O)c5ccc(O)cc5)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)Cc2c3[n+](cc(n2)c4ccc(cc4)O)C(=O)N(N3)Cc5ccc(cc5)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)Cc2c3[n+](cc(n2)c4ccc(cc4)O)C(=O)N(N3)Cc5ccc(cc5)O

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