BioLiP

PDB

BioLiP

PDB CCD ID:

A1IUI

Number of entries in BioLiP:

Chemical formula:

C18 H20 N4 O

InChI:

InChI=1S/C18H20N4O/c1-2-15(12-19-9-1)23-14-5-3-13(4-6-14)22-17-8-11-21-18-16(17)7-10-20-18/h3-8,10-11,15,19H,1-2,9,12H2,(H2,20,21,22)/t15-/m1/s1

InChIKey:

IYFCFYWXRIVCTH-OAHLLOKOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1Nc2ccnc3c2cc[nH]3)O[C@@H]4CCCNC4
CACTVS 3.385	C1CNC[CH](C1)Oc2ccc(Nc3ccnc4[nH]ccc34)cc2
CACTVS 3.385	C1CNC[C@@H](C1)Oc2ccc(Nc3ccnc4[nH]ccc34)cc2
OpenEye OEToolkits 2.0.7	c1cc(ccc1Nc2ccnc3c2cc[nH]3)OC4CCCNC4

Name:

~{N}-[4-[(3~{R})-piperidin-3-yl]oxyphenyl]-1~{H}-pyrrolo[2,3-b]pyridin-4-amine

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).