BioLiP

PDB

BioLiP

PDB CCD ID:

A1H4T

Number of entries in BioLiP:

Chemical formula:

C20 H20 Cl2 N4

InChI:

InChI=1S/C20H20Cl2N4/c21-17-3-1-2-15(19(17)22)16-10-24-18-8-14(9-25-20(16)18)26-12-4-5-13(26)7-11(23)6-12/h1-3,8-13,24H,4-7,23H2/t11-,12-,13+

InChIKey:

MILWHDOMDJSFNB-XYYAHUGASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(c(c1)Cl)Cl)c2c[nH]c3c2ncc(c3)N4C5CCC4CC(C5)N
CACTVS 3.385	N[CH]1C[CH]2CC[CH](C1)N2c3cnc4c([nH]cc4c5cccc(Cl)c5Cl)c3
CACTVS 3.385	N[C@H]1C[C@@H]2CC[C@H](C1)N2c3cnc4c([nH]cc4c5cccc(Cl)c5Cl)c3
OpenEye OEToolkits 2.0.7	c1cc(c(c(c1)Cl)Cl)c2c[nH]c3c2ncc(c3)N4[C@@H]5CC[C@H]4CC(C5)N

Name:

(1S,5R)-8-[3-[2,3-bis(chloranyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-8-azabicyclo[3.2.1]octan-3-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).