BioLiP

PDB

BioLiP

PDB CCD ID:

F8V

Number of entries in BioLiP:

Chemical formula:

C35 H35 F N8 O2 S

InChI:

InChI=1S/C35H35FN8O2S/c1-47-35(34(46)39-27-9-12-30-29(21-27)32(41-40-30)24-3-7-26(36)8-4-24)13-16-42(23-35)22-31(45)44-19-17-43(18-20-44)28-10-5-25(6-11-28)33-37-14-2-15-38-33/h2-12,14-15,21H,13,16-20,22-23H2,1H3,(H,39,46)(H,40,41)/t35-/m0/s1

InChIKey:

MRHUCFAJTNKMCG-DHUJRADRSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CS[C]1(CCN(CC(=O)N2CCN(CC2)c3ccc(cc3)c4ncccn4)C1)C(=O)Nc5ccc6[nH]nc(c7ccc(F)cc7)c6c5
CACTVS 3.385	CS[C@]1(CCN(CC(=O)N2CCN(CC2)c3ccc(cc3)c4ncccn4)C1)C(=O)Nc5ccc6[nH]nc(c7ccc(F)cc7)c6c5
OpenEye OEToolkits 2.0.6	CSC1(CCN(C1)CC(=O)N2CCN(CC2)c3ccc(cc3)c4ncccn4)C(=O)Nc5ccc6c(c5)c(n[nH]6)c7ccc(cc7)F
ACDLabs 12.01	O=C(N1CCN(CC1)c2ccc(cc2)c3ncccn3)CN4CC(CC4)(SC)C(=O)Nc7cc6c(c5ccc(cc5)F)nnc6cc7
OpenEye OEToolkits 2.0.6	CS[C@]1(CCN(C1)CC(=O)N2CCN(CC2)c3ccc(cc3)c4ncccn4)C(=O)Nc5ccc6c(c5)c(n[nH]6)c7ccc(cc7)F

Name:

(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methylsulfanyl)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)pyrrolidine-3-carboxamide

ChEMBL:

CHEMBL4215228

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).