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Summary

Name:	6-(1,1-DIMETHYLALLYL)-2-(1-HYDROXY-1-METHYLETHYL)-2,3-DIHYDRO-7H-FURO[3,2-G]CHROMEN-7-ONE
Formula:	C19 H22 O4
Formal charge:	0
Formula weight:	314.376 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2S)-6-(1,1-dimethylprop-2-en-1-yl)-2-(1-hydroxy-1-methylethyl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one
OpenEye OEToolkits	1.5.0	(2S)-2-(2-hydroxypropan-2-yl)-6-(2-methylbut-3-en-2-yl)-2,3-dihydropyrano[5,6-f][1]benzoxol-7-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C3Oc2cc1OC(Cc1cc2C=C3C(\C=C)(C)C)C(O)(C)C
SMILES_CANONICAL	CACTVS	3.341	CC(C)(O)[C@@H]1Cc2cc3C=C(C(=O)Oc3cc2O1)C(C)(C)C=C
SMILES	CACTVS	3.341	CC(C)(O)[CH]1Cc2cc3C=C(C(=O)Oc3cc2O1)C(C)(C)C=C
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(C)(C=C)C1=Cc2cc3c(cc2OC1=O)O[C@@H](C3)C(C)(C)O
SMILES	OpenEye OEToolkits	1.5.0	CC(C)(C=C)C1=Cc2cc3c(cc2OC1=O)OC(C3)C(C)(C)O
InChI	InChI	1.03	InChI=1S/C19H22O4/c1-6-18(2,3)13-8-11-7-12-9-16(19(4,5)21)22-14(12)10-15(11)23-17(13)20/h6-8,10,16,21H,1,9H2,2-5H3/t16-/m0/s1
InChIKey	InChI	1.03	JCDLLLXYAICSQV-INIZCTEOSA-N

225946

PDB entries from 2024-10-09

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