BioLiP

PDB

BioLiP

PDB CCD ID:

A1AL3

Number of entries in BioLiP:

Chemical formula:

C30 H35 N5 O4

InChI:

InChI=1S/C30H35N5O4/c36-30(29-6-2-16-39-29)35-12-10-34(11-13-35)22-24-20-23(25-4-1-5-27-26(25)21-31-32-27)7-8-28(24)38-17-3-9-33-14-18-37-19-15-33/h1-2,4-8,16,20-21H,3,9-15,17-19,22H2,(H,31,32)

InChIKey:

SAFWOFNFKMPJAO-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(c1ccco1)N1CCN(CC1)Cc1cc(ccc1OCCCN1CCOCC1)c1cccc2[NH]ncc21
OpenEye OEToolkits 2.0.7	c1cc(c2cn[nH]c2c1)c3ccc(c(c3)CN4CCN(CC4)C(=O)c5ccco5)OCCCN6CCOCC6
CACTVS 3.385	O=C(N1CCN(CC1)Cc2cc(ccc2OCCCN3CCOCC3)c4cccc5[nH]ncc45)c6occc6

Name:

(furan-2-yl)[4-({(5P)-5-(1H-indazol-4-yl)-2-[3-(morpholin-4-yl)propoxy]phenyl}methyl)piperazin-1-yl]methanone

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).