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Summary Geometry Related PDB entries

CTZ

Summary

Name:	C2-HYDROXY-COELENTERAZINE
Synonyms:	8-BENZYL-2-HYDROXY-2-(4-HYDROXY-BENZYL)-6-(4-HYDROXY-PHENYL)-2H-IMIDAZO[1,2-A]PYRAZIN-3-ONE
Formula:	C26 H21 N3 O4
Formal charge:	0
Formula weight:	439.463 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2S)-8-benzyl-2-hydroxy-2-(4-hydroxybenzyl)-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3(2H)-one
OpenEye OEToolkits	1.5.0	(2S)-2-hydroxy-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(phenylmethyl)imidazo[3,2-a]pyrazin-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1N3C=C(N=C(C3=NC1(O)Cc2ccc(O)cc2)Cc4ccccc4)c5ccc(O)cc5
SMILES_CANONICAL	CACTVS	3.341	Oc1ccc(C[C@@]2(O)N=C3N(C=C(N=C3Cc4ccccc4)c5ccc(O)cc5)C2=O)cc1
SMILES	CACTVS	3.341	Oc1ccc(C[C]2(O)N=C3N(C=C(N=C3Cc4ccccc4)c5ccc(O)cc5)C2=O)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CC2=NC(=CN3C2=N[C@@](C3=O)(Cc4ccc(cc4)O)O)c5ccc(cc5)O
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CC2=NC(=CN3C2=NC(C3=O)(Cc4ccc(cc4)O)O)c5ccc(cc5)O
InChI	InChI	1.03	InChI=1S/C26H21N3O4/c30-20-10-6-18(7-11-20)15-26(33)25(32)29-16-23(19-8-12-21(31)13-9-19)27-22(24(29)28-26)14-17-4-2-1-3-5-17/h1-13,16,30-31,33H,14-15H2/t26-/m0/s1
InChIKey	InChI	1.03	ULLMMKZQNNBLRN-SANMLTNESA-N

218500

PDB entries from 2024-04-17

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