BioLiP

PDB

BioLiP

PDB CCD ID:

S03

Number of entries in BioLiP:

Chemical formula:

C25 H27 N5 O2

InChI:

InChI=1S/C25H27N5O2/c1-32-21-4-2-3-18(13-21)22-15-30(25-23(22)24(26)27-16-28-25)19-7-5-17(6-8-19)14-29-11-9-20(31)10-12-29/h2-8,13,15-16,20,31H,9-12,14H2,1H3,(H2,26,27,28)

InChIKey:

WUYMUVBIVVABRN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	COc1cccc(c1)c2cn(c3ccc(CN4CCC(O)CC4)cc3)c5ncnc(N)c25
OpenEye OEToolkits 1.5.0	COc1cccc(c1)c2cn(c3c2c(ncn3)N)c4ccc(cc4)CN5CCC(CC5)O
ACDLabs 10.04	O(c1cccc(c1)c3c2c(ncnc2n(c3)c4ccc(cc4)CN5CCC(O)CC5)N)C

Name:

1-{4-[4-AMINO-5-(3-METHOXYPHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL]BENZYL}PIPERIDIN-4-OL

ZINC:

ZINC000016051706

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).