BioLiP

PDB

BioLiP

PDB CCD ID:

C5Z

Number of entries in BioLiP:

Chemical formula:

C26 H30 N6 O4

InChI:

InChI=1S/C26H30N6O4/c1-16(2)32-7-5-31(6-8-32)15-19-13-28-25(36-19)20-9-17(11-23-22(20)14-29-30-23)18-10-21(26(33)35-4)24(34-3)27-12-18/h9-14,16H,5-8,15H2,1-4H3,(H,29,30)

InChIKey:

RKURWVGLSOZAMD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)c1cc(cnc1OC)c2cc3n[nH]cc3c(c2)c4oc(CN5CCN(CC5)C(C)C)cn4
OpenEye OEToolkits 2.0.6	CC(C)N1CCN(CC1)Cc2cnc(o2)c3cc(cc4c3c[nH]n4)c5cc(c(nc5)OC)C(=O)OC

Name:

methyl 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-2~{H}-indazol-6-yl]pyridine-3-carboxylate

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).