BioLiP

PDB

BioLiP

PDB CCD ID:

C5I

Number of entries in BioLiP:

Chemical formula:

C15 H15 N7 O

InChI:

InChI=1S/C15H15N7O/c16-5-3-13(23)21-7-1-2-10(9-21)22-14-11-4-6-17-15(11)18-8-12(14)19-20-22/h4,6,8,10H,1-3,7,9H2,(H,17,18)/t10-/m1/s1

InChIKey:

COGIAVJREKAVDL-SNVBAGLBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1c[nH]c2c1c3c(cn2)nnn3C4CCCN(C4)C(=O)CC#N
OpenEye OEToolkits 1.7.6	c1c[nH]c2c1c3c(cn2)nnn3[C@@H]4CCCN(C4)C(=O)CC#N
CACTVS 3.370	O=C(CC#N)N1CCC[C@H](C1)n2nnc3cnc4[nH]ccc4c23
ACDLabs 12.01	N#CCC(=O)N4CCCC(n3nnc2cnc1nccc1c23)C4
CACTVS 3.370	O=C(CC#N)N1CCC[CH](C1)n2nnc3cnc4[nH]ccc4c23

Name:

3-oxo-3-[(3R)-3-(pyrrolo[2,3-b][1,2,3]triazolo[4,5-d]pyridin-1(6H)-yl)piperidin-1-yl]propanenitrile

ChEMBL:

CHEMBL2392500

ZINC:

ZINC000095920658

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).