BioLiP

PDB

BioLiP

PDB CCD ID:

1J5

Number of entries in BioLiP:

Chemical formula:

C17 H19 N5 O

InChI:

InChI=1S/C17H19N5O/c1-10(23)17-21-14-9-20-16-13(6-7-19-16)15(14)22(17)12-4-2-11(8-18)3-5-12/h6-7,9-12,23H,2-5H2,1H3,(H,19,20)/t10-,11-,12-/m1/s1

InChIKey:

ANDWOIMHOOWCLK-IJLUTSLNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	C[C@H](c1nc2cnc3c(c2n1C4CCC(CC4)C#N)cc[nH]3)O
ACDLabs 12.01	N#CC4CCC(n3c(nc2cnc1nccc1c23)C(O)C)CC4
OpenEye OEToolkits 1.7.6	CC(c1nc2cnc3c(c2n1C4CCC(CC4)C#N)cc[nH]3)O
CACTVS 3.370	C[CH](O)c1nc2cnc3[nH]ccc3c2n1[CH]4CC[CH](CC4)C#N
CACTVS 3.370	C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]4CC[C@@H](CC4)C#N

Name:

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

ChEMBL:

CHEMBL2386633

ZINC:

ZINC000101680566

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).