BioLiP

PDB

BioLiP

PDB CCD ID:

3WG

Number of entries in BioLiP:

Chemical formula:

C10 H5 Cl9

InChI:

InChI=1S/C10H5Cl9/c11-3-1-2(4(12)5(3)13)9(17)7(15)6(14)8(1,16)10(9,18)19/h1-5H/t1-,2+,3+,4-,5-,8+,9-

InChIKey:

OCHOKXCPKDPNQU-DFACZZRHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	C12C(C(C(C1Cl)Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl
CACTVS 3.385	Cl[CH]1[CH](Cl)[CH]2[CH]([CH]1Cl)[C]3(Cl)C(=C(Cl)[C]2(Cl)C3(Cl)Cl)Cl
CACTVS 3.385	Cl[C@H]1[C@H](Cl)[C@@H]2[C@H]([C@@H]1Cl)[C@]3(Cl)C(=C(Cl)[C@@]2(Cl)C3(Cl)Cl)Cl
OpenEye OEToolkits 1.9.2	[C@@H]12[C@@H]([C@H](C([C@H]1Cl)Cl)Cl)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl
ACDLabs 12.01	ClC2=C(Cl)C3(Cl)C1C(Cl)C(Cl)C(Cl)C1C2(Cl)C3(Cl)Cl

Name:

Trans-nonachlor

ZINC:

ZINC000100830603

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).