BioLiP

PDB

BioLiP

PDB CCD ID:

A1H4O

Number of entries in BioLiP:

Chemical formula:

C19 H20 Cl2 N4

InChI:

InChI=1S/C19H20Cl2N4/c1-19(22)5-7-25(8-6-19)12-9-16-18(24-10-12)14(11-23-16)13-3-2-4-15(20)17(13)21/h2-4,9-11,23H,5-8,22H2,1H3

InChIKey:

SNJYYFZIOCXQLC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1(N)CCN(CC1)c2cnc3c([nH]cc3c4cccc(Cl)c4Cl)c2
OpenEye OEToolkits 2.0.7	CC1(CCN(CC1)c2cc3c(c(c[nH]3)c4cccc(c4Cl)Cl)nc2)N

Name:

1-[3-[2,3-bis(chloranyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-4-methyl-piperidin-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).