BioLiP

PDB

BioLiP

PDB CCD ID:

A1AQV

Number of entries in BioLiP:

Chemical formula:

C10 H2 Cl10 O2

InChI:

InChI=1S/C10H2Cl10O2/c11-1-2(12)6(16)4(14)3(13,5(1,15)9(6,19)20)7(1,17)10(21,22)8(2,4)18/h21-22H/t1-,2+,3+,4-,5+,6-,7-,8+

InChIKey:

RGFMILSPOLVADO-DYXRAMCBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	[C@]12([C@@]3(C4([C@]5(C3(C(C1([C@]5(C2(C4(O)O)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl
ACDLabs 12.01	ClC12C3(Cl)C4(Cl)C5(Cl)C3(Cl)C(O)(O)C1(Cl)C5(Cl)C2(Cl)C4(Cl)Cl
CACTVS 3.385	OC1(O)C2(Cl)[C@]3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)[C@]3(Cl)C1(Cl)[C@@]5(Cl)[C@@]24Cl
OpenEye OEToolkits 3.1.0.0	C12(C3(C4(C5(C3(C(C1(C5(C2(C4(O)O)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl
CACTVS 3.385	OC1(O)C2(Cl)[C]3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)[C]3(Cl)C1(Cl)[C]5(Cl)[C]24Cl

Name:

chlordecone;
(1R,1as,3s,3aR,4r,5ar,5bS,6S)-1,1a,3,3a,4,5,5,5a,5b,6-decachlorooctahydro-2H-1,3,4-(methanetriyl)cyclobuta[cd]pentalene-2,2-diol

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).