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Summary Geometry Related PDB entries

CT5

Summary

Name:	4-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-3-METHYL-1H-PYRAZOL-5-YL]-6-ETHYLBENZENE-1,3-DIOL
Formula:	C20 H20 N2 O4
Formal charge:	0
Formula weight:	352.384 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-pyrazol-5-yl]-6-ethylbenzene-1,3-diol
OpenEye OEToolkits	1.5.0	4-[4-(2,3-dihydro-1,4-benzodioxin-7-yl)-5-methyl-2H-pyrazol-3-yl]-6-ethyl-benzene-1,3-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O1c2c(OCC1)cc(cc2)c4c(c3cc(c(O)cc3O)CC)nnc4C
SMILES_CANONICAL	CACTVS	3.341	CCc1cc(c(O)cc1O)c2[nH]nc(C)c2c3ccc4OCCOc4c3
SMILES	CACTVS	3.341	CCc1cc(c(O)cc1O)c2[nH]nc(C)c2c3ccc4OCCOc4c3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCc1cc(c(cc1O)O)c2c(c(n[nH]2)C)c3ccc4c(c3)OCCO4
SMILES	OpenEye OEToolkits	1.5.0	CCc1cc(c(cc1O)O)c2c(c(n[nH]2)C)c3ccc4c(c3)OCCO4
InChI	InChI	1.03	InChI=1S/C20H20N2O4/c1-3-12-8-14(16(24)10-15(12)23)20-19(11(2)21-22-20)13-4-5-17-18(9-13)26-7-6-25-17/h4-5,8-10,23-24H,3,6-7H2,1-2H3,(H,21,22)
InChIKey	InChI	1.03	OWPMENVYXDJDOW-UHFFFAOYSA-N

218853

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