BioLiP

PDB

BioLiP

PDB CCD ID:

70R

Number of entries in BioLiP:

Chemical formula:

C39 H37 Cl F4 N6 O6 S

InChI:

InChI=1S/C39H37ClF4N6O6S/c1-23-26(7-8-28(34(23)40)53-18-17-49-15-13-48(2)14-16-49)32-33-36(45-22-46-37(33)57-35(32)29-9-10-31(41)55-29)56-30(38(51)52)19-24-5-3-4-6-27(24)54-20-25-11-12-47-50(25)21-39(42,43)44/h3-12,22,30H,13-21H2,1-2H3,(H,51,52)/t30-/m1/s1

InChIKey:

ZFBHXVOCZBPADE-SSEXGKCCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1CCN(CCOc2ccc(c(C)c2Cl)c3c(sc4ncnc(O[C@H](Cc5ccccc5OCc6ccnn6CC(F)(F)F)C(O)=O)c34)c7oc(F)cc7)CC1
OpenEye OEToolkits 2.0.5	Cc1c(ccc(c1Cl)OCCN2CCN(CC2)C)c3c4c(ncnc4sc3c5ccc(o5)F)O[C@H](Cc6ccccc6OCc7ccnn7CC(F)(F)F)C(=O)O
OpenEye OEToolkits 2.0.5	Cc1c(ccc(c1Cl)OCCN2CCN(CC2)C)c3c4c(ncnc4sc3c5ccc(o5)F)OC(Cc6ccccc6OCc7ccnn7CC(F)(F)F)C(=O)O
CACTVS 3.385	CN1CCN(CCOc2ccc(c(C)c2Cl)c3c(sc4ncnc(O[CH](Cc5ccccc5OCc6ccnn6CC(F)(F)F)C(O)=O)c34)c7oc(F)cc7)CC1

Name:

ChEMBL:

CHEMBL4439276

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).