BioLiP

PDB

BioLiP

PDB CCD ID:

A1D62

Number of entries in BioLiP:

Chemical formula:

C20 H16 Cl2 N2 O5

InChI:

InChI=1S/C20H16Cl2N2O5/c1-27-18-12(21)4-10(5-13(18)22)17-11-8-16-15(28-2-3-29-16)7-9(11)6-14-19(25)23-20(26)24(14)17/h4-5,7-8,14,17H,2-3,6H2,1H3,(H,23,25,26)/t14-,17+/m0/s1

InChIKey:

GANPPQNYXDZLNS-WMLDXEAASA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1c(Cl)cc(cc1Cl)[CH]2N3[CH](Cc4cc5OCCOc5cc24)C(=O)NC3=O
CACTVS 3.385	COc1c(Cl)cc(cc1Cl)[C@H]2N3[C@@H](Cc4cc5OCCOc5cc24)C(=O)NC3=O
OpenEye OEToolkits 2.0.7	COc1c(cc(cc1Cl)[C@@H]2c3cc4c(cc3C[C@@H]5N2C(=O)NC5=O)OCCO4)Cl
OpenEye OEToolkits 2.0.7	COc1c(cc(cc1Cl)C2c3cc4c(cc3CC5N2C(=O)NC5=O)OCCO4)Cl

Name:

(11R,16S)-11-(3,5-dichloro-4-methoxyphenyl)-4,7-dioxa-12,14-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9-triene-13,15-dione;
Tubulin polymerization-IN-41

ChEMBL:

CHEMBL5270408

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).