BioLiP

PDB

BioLiP

PDB CCD ID:

7YU

Number of entries in BioLiP:

Chemical formula:

C35 H29 N5 O8 S

InChI:

InChI=1S/C35H29N5O8S/c1-47-25-10-19-14(7-23(25)41)6-20(36-19)33(45)40-13-15-12-35(15)18-9-21(37-28(18)24(42)11-26(35)40)32(44)39-5-4-16-17-8-22(34(46)49-3)38-27(17)31(48-2)30(43)29(16)39/h6-11,15,36-38,41,43H,4-5,12-13H2,1-3H3/t15-,35-/m1/s1

InChIKey:

CMFSXTISUXTEGX-QXPWRNTLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc2[nH]c(cc2cc1O)C(=O)N3C[CH]4C[C]45C3=CC(=O)c6[nH]c(cc56)C(=O)N7CCc8c9cc([nH]c9c(OC)c(O)c78)C(=O)SC
OpenEye OEToolkits 2.0.6	COc1cc2c(cc1O)cc([nH]2)C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c6c5cc([nH]6)C(=O)N7CCc8c7c(c(c9c8cc([nH]9)C(=O)SC)OC)O
CACTVS 3.385	COc1cc2[nH]c(cc2cc1O)C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c6[nH]c(cc56)C(=O)N7CCc8c9cc([nH]c9c(OC)c(O)c78)C(=O)SC
OpenEye OEToolkits 2.0.6	COc1cc2c(cc1O)cc([nH]2)C(=O)N3CC4CC45C3=CC(=O)c6c5cc([nH]6)C(=O)N7CCc8c7c(c(c9c8cc([nH]9)C(=O)SC)OC)O

Name:

(+)-Yatakemycin

ChEMBL:

CHEMBL1241093

ZINC:

ZINC000072170367

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).