BioLiP

PDB

BioLiP

PDB CCD ID:

H2K

Number of entries in BioLiP:

Chemical formula:

C16 H15 Cl N6 O2

InChI:

InChI=1S/C16H15ClN6O2/c17-10-1-2-14(25-12-3-4-19-8-12)13(5-10)22-16(24)23-15-9-20-11(6-18)7-21-15/h1-2,5,7,9,12,19H,3-4,8H2,(H2,21,22,23,24)/t12-/m1/s1

InChIKey:

XWBVWQBBHHJLKT-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(c(cc1Cl)NC(=O)Nc2cnc(cn2)C#N)O[C@@H]3CCNC3
CACTVS 3.370	Clc1ccc(O[CH]2CCNC2)c(NC(=O)Nc3cnc(cn3)C#N)c1
CACTVS 3.370	Clc1ccc(O[C@@H]2CCNC2)c(NC(=O)Nc3cnc(cn3)C#N)c1
OpenEye OEToolkits 1.7.6	c1cc(c(cc1Cl)NC(=O)Nc2cnc(cn2)C#N)OC3CCNC3
ACDLabs 12.01	N#Cc1ncc(nc1)NC(=O)Nc3cc(Cl)ccc3OC2CCNC2

Name:

1-{5-chloro-2-[(3R)-pyrrolidin-3-yloxy]phenyl}-3-(5-cyanopyrazin-2-yl)urea

ZINC:

ZINC000043059096

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).