BioLiP

PDB

BioLiP

PDB CCD ID:

CHW

Number of entries in BioLiP:

Chemical formula:

C19 H25 Cl O4

InChI:

InChI=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

InChIKey:

OFCDDOBCQZHXDK-KCURMNHOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	Cc1c(c(c(c(c1Cl)O)C/C=C(\C)/CC/C=C(\C)/[C@H](C)O)O)C=O
ACDLabs 12.01	Clc1c(c(c(O)c(c1O)C\C=C(/C)CC\C=C(/C)C(O)C)C=O)C
OpenEye OEToolkits 1.7.2	Cc1c(c(c(c(c1Cl)O)CC=C(C)CCC=C(C)C(C)O)O)C=O
CACTVS 3.370	C[CH](O)C(C)=CCCC(C)=CCc1c(O)c(Cl)c(C)c(C=O)c1O
CACTVS 3.370	C[C@H](O)/C(C)=C/CC/C(C)=C/Cc1c(O)c(Cl)c(C)c(C=O)c1O

Name:

3-chloro-4,6-dihydroxy-5-[(2E,6E,8S)-8-hydroxy-3,7-dimethylnona-2,6-dien-1-yl]-2-methylbenzaldehyde

ZINC:

ZINC000095921377

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).