BioLiP

PDB

BioLiP

PDB CCD ID:

H7Q

Number of entries in BioLiP:

Chemical formula:

C27 H33 N3 O2

InChI:

InChI=1S/C27H33N3O2/c28-26-27(10-3-4-11-27)22-14-24(32-18-19-8-9-19)25(15-23(22)29-26)31-13-5-12-30-16-20-6-1-2-7-21(20)17-30/h1-2,6-7,14-15,19H,3-5,8-13,16-18H2,(H2,28,29)

InChIKey:

BHUFHRHQTFNIPQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)CN(C2)CCCOc3cc4c(cc3OCC5CC5)C6(CCCC6)C(=N4)N
CACTVS 3.385	NC1=Nc2cc(OCCCN3Cc4ccccc4C3)c(OCC5CC5)cc2C16CCCC6

Name:

5'-(cyclopropylmethoxy)-6'-[3-(1,3-dihydroisoindol-2-yl)propoxy]spiro[cyclopentane-1,3'-indole]-2'-amine

ChEMBL:

CHEMBL4476309

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).