BioLiP

PDB

BioLiP

PDB CCD ID:

9SS

Number of entries in BioLiP:

Chemical formula:

C18 H19 N7 O

InChI:

InChI=1S/C18H19N7O/c19-6-13-2-1-5-25(11-13)16(26)14-7-22-17(23-8-14)24-18(3-4-18)15-9-20-12-21-10-15/h7-10,12-13H,1-5,11H2,(H,22,23,24)/t13-/m0/s1

InChIKey:

CDTXEVWHMGPGKZ-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C(N1CCC[CH](C1)C#N)c2cnc(NC3(CC3)c4cncnc4)nc2
OpenEye OEToolkits 2.0.7	c1c(cnc(n1)NC2(CC2)c3cncnc3)C(=O)N4CCC[C@H](C4)C#N
CACTVS 3.385	O=C(N1CCC[C@H](C1)C#N)c2cnc(NC3(CC3)c4cncnc4)nc2
ACDLabs 12.01	O=C(c1cnc(NC2(CC2)c2cncnc2)nc1)N1CCCC(C#N)C1
OpenEye OEToolkits 2.0.7	c1c(cnc(n1)NC2(CC2)c3cncnc3)C(=O)N4CCCC(C4)C#N

Name:

(3R)-1-(2-{[1-(pyrimidin-5-yl)cyclopropyl]amino}pyrimidine-5-carbonyl)piperidine-3-carbonitrile

ChEMBL:

CHEMBL5094835

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).