BioLiP

PDB

BioLiP

PDB CCD ID:

1J6

Number of entries in BioLiP:

Chemical formula:

C18 H21 N5 O

InChI:

InChI=1S/C18H21N5O/c1-11(24)18-22-15-10-21-17-14(7-9-20-17)16(15)23(18)13-4-2-12(3-5-13)6-8-19/h7,9-13,24H,2-6H2,1H3,(H,20,21)/t11-,12-,13-/m1/s1

InChIKey:

IKSRDHMMQOCRHN-JHJVBQTASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(c1nc2cnc3c(c2n1C4CCC(CC4)CC#N)cc[nH]3)O
CACTVS 3.370	C[CH](O)c1nc2cnc3[nH]ccc3c2n1[CH]4CC[CH](CC4)CC#N
CACTVS 3.370	C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]4CC[C@@H](CC4)CC#N
ACDLabs 12.01	N#CCC4CCC(n3c(nc2cnc1nccc1c23)C(O)C)CC4
OpenEye OEToolkits 1.7.6	C[C@H](c1nc2cnc3c(c2n1C4CCC(CC4)CC#N)cc[nH]3)O

Name:

(trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)acetonitrile

ChEMBL:

CHEMBL2386635

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).