BioLiP

PDB

BioLiP

PDB CCD ID:

UOH

Number of entries in BioLiP:

Chemical formula:

C27 H26 Cl F N8 O4

InChI:

InChI=1S/C27H26ClFN8O4/c1-14(25(39)32-22(13-38)17-6-18(29)9-19(7-17)41-3)37-12-16-5-4-15(8-20(16)26(37)40)24-21(28)10-30-27(34-24)33-23-11-31-36(2)35-23/h4-11,14,22,38H,12-13H2,1-3H3,(H,32,39)(H,30,33,34,35)/t14-,22-/m1/s1

InChIKey:

VXELOHCKXQHQRO-JLCFBVMHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(F)cc(c1)[CH](CO)NC(=O)[CH](C)N2Cc3ccc(cc3C2=O)c4nc(Nc5cnn(C)n5)ncc4Cl
OpenEye OEToolkits 2.0.7	CC(C(=O)NC(CO)c1cc(cc(c1)F)OC)N2Cc3ccc(cc3C2=O)c4c(cnc(n4)Nc5cnn(n5)C)Cl
OpenEye OEToolkits 2.0.7	C[C@H](C(=O)N[C@H](CO)c1cc(cc(c1)F)OC)N2Cc3ccc(cc3C2=O)c4c(cnc(n4)Nc5cnn(n5)C)Cl
CACTVS 3.385	COc1cc(F)cc(c1)[C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(cc3C2=O)c4nc(Nc5cnn(C)n5)ncc4Cl

Name:

(2~{R})-2-[5-[5-chloranyl-2-[(2-methyl-1,2,3-triazol-4-yl)amino]pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-fluoranyl-5-methoxy-phenyl)-2-oxidanyl-ethyl]propanamide

ChEMBL:

CHEMBL4869800

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).