English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

969

Summary

Name:	11-hydroxy-2-[(2S)-2-hydroxybutan-2-yl]-5-methyl-4H-anthra[1,2-b]pyran-4,7,12-trione
Formula:	C22 H18 O6
Formal charge:	0
Formula weight:	378.375 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	11-hydroxy-2-[(2S)-2-hydroxybutan-2-yl]-5-methyl-4H-anthra[1,2-b]pyran-4,7,12-trione
OpenEye OEToolkits	2.0.6	5-methyl-11-oxidanyl-2-[(2~{S})-2-oxidanylbutan-2-yl]naphtho[2,3-h]chromene-4,7,12-trione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCC(C1=CC(c4c(O1)c3C(=O)c2c(O)cccc2C(c3cc4C)=O)=O)(O)C
InChI	InChI	1.03	InChI=1S/C22H18O6/c1-4-22(3,27)15-9-14(24)16-10(2)8-12-18(21(16)28-15)20(26)17-11(19(12)25)6-5-7-13(17)23/h5-9,23,27H,4H2,1-3H3/t22-/m0/s1
InChIKey	InChI	1.03	SUGGWZIKECZBID-QFIPXVFZSA-N
SMILES_CANONICAL	CACTVS	3.385	CC[C@](C)(O)C1=CC(=O)c2c(C)cc3C(=O)c4cccc(O)c4C(=O)c3c2O1
SMILES	CACTVS	3.385	CC[C](C)(O)C1=CC(=O)c2c(C)cc3C(=O)c4cccc(O)c4C(=O)c3c2O1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC[C@@](C)(C1=CC(=O)c2c(cc3c(c2O1)C(=O)c4c(cccc4O)C3=O)C)O
SMILES	OpenEye OEToolkits	2.0.6	CCC(C)(C1=CC(=O)c2c(cc3c(c2O1)C(=O)c4c(cccc4O)C3=O)C)O

218853

PDB entries from 2024-04-24

PDB statistics

PDBj update info

Contact PDBj

numon