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SummaryGeometryRelated PDB entries

CHW

Summary
Name:3-chloro-4,6-dihydroxy-5-[(2E,6E,8S)-8-hydroxy-3,7-dimethylnona-2,6-dien-1-yl]-2-methylbenzaldehyde
Formula:C19 H25 Cl O4
Formal charge:0
Formula weight:352.852 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-chloro-4,6-dihydroxy-5-[(2E,6E,8S)-8-hydroxy-3,7-dimethylnona-2,6-dien-1-yl]-2-methylbenzaldehyde
OpenEye OEToolkits1.7.23-chloranyl-5-[(2E,6E,8S)-3,7-dimethyl-8-oxidanyl-nona-2,6-dienyl]-2-methyl-4,6-bis(oxidanyl)benzaldehyde

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1c(c(c(O)c(c1O)C\C=C(/C)CC\C=C(/C)C(O)C)C=O)C
SMILES_CANONICALCACTVS3.370C[C@H](O)/C(C)=C/CC/C(C)=C/Cc1c(O)c(Cl)c(C)c(C=O)c1O
SMILESCACTVS3.370C[CH](O)C(C)=CCCC(C)=CCc1c(O)c(Cl)c(C)c(C=O)c1O
SMILES_CANONICALOpenEye OEToolkits1.7.2Cc1c(c(c(c(c1Cl)O)C/C=C(\C)/CC/C=C(\C)/[C@H](C)O)O)C=O
SMILESOpenEye OEToolkits1.7.2Cc1c(c(c(c(c1Cl)O)CC=C(C)CCC=C(C)C(C)O)O)C=O
InChIInChI1.03InChI=1S/C19H25ClO4/c1-11(6-5-7-12(2)14(4)22)8-9-15-18(23)16(10-21)13(3)17(20)19(15)24/h7-8,10,14,22-24H,5-6,9H2,1-4H3/b11-8+,12-7+/t14-/m0/s1
InChIKeyInChI1.03OFCDDOBCQZHXDK-KCURMNHOSA-N

218853

PDB entries from 2024-04-24

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