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Summary Geometry Related PDB entries

U01

Summary

Name:	3-[1-(4-BROMO-PHENYL)-2-METHYL-PROPYL]-4-HYDROXY-CHROMEN-2-ONE
Synonyms:	PARA-BROMOPHENYL ANALOGUE OF PHEN-PROCOUMON 3-(ALPHA-ETHYLBENZYL)-4-HYDROXYCOUMARIN
Formula:	C19 H17 Br O3
Formal charge:	0
Formula weight:	373.24 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-[(1S)-1-(4-bromophenyl)-2-methylpropyl]-4-hydroxy-2H-chromen-2-one
OpenEye OEToolkits	1.5.0	3-[(1S)-1-(4-bromophenyl)-2-methyl-propyl]-4-hydroxy-chromen-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Brc1ccc(cc1)C(C2=C(O)c3c(OC2=O)cccc3)C(C)C
SMILES_CANONICAL	CACTVS	3.341	CC(C)[C@@H](c1ccc(Br)cc1)C2=C(O)c3ccccc3OC2=O
SMILES	CACTVS	3.341	CC(C)[CH](c1ccc(Br)cc1)C2=C(O)c3ccccc3OC2=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(C)[C@@H](c1ccc(cc1)Br)C2=C(c3ccccc3OC2=O)O
SMILES	OpenEye OEToolkits	1.5.0	CC(C)C(c1ccc(cc1)Br)C2=C(c3ccccc3OC2=O)O
InChI	InChI	1.03	InChI=1S/C19H17BrO3/c1-11(2)16(12-7-9-13(20)10-8-12)17-18(21)14-5-3-4-6-15(14)23-19(17)22/h3-11,16,21H,1-2H3/t16-/m0/s1
InChIKey	InChI	1.03	KGDWLSFLMSFPSU-INIZCTEOSA-N

222624

PDB entries from 2024-07-17

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