BioLiP

PDB

BioLiP

PDB CCD ID:

F2K

Number of entries in BioLiP:

Chemical formula:

C14 H9 Cl N4 O3

InChI:

InChI=1S/C14H9ClN4O3/c15-7-3-1-6(2-4-7)9-8(5-16)11(17)22-13-10(9)12(20)18-14(21)19-13/h1-4,9H,17H2,(H2,18,19,20,21)/t9-/m0/s1

InChIKey:

BQFPJAOKBASIPO-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC1=C(C#N)[CH](c2ccc(Cl)cc2)C3=C(NC(=O)NC3=O)O1
OpenEye OEToolkits 2.0.6	c1cc(ccc1C2C(=C(OC3=C2C(=O)NC(=O)N3)N)C#N)Cl
OpenEye OEToolkits 2.0.6	c1cc(ccc1[C@H]2C(=C(OC3=C2C(=O)NC(=O)N3)N)C#N)Cl
CACTVS 3.385	NC1=C(C#N)[C@H](c2ccc(Cl)cc2)C3=C(NC(=O)NC3=O)O1

Name:

(5~{S})-7-azanyl-5-(4-chlorophenyl)-2,4-bis(oxidanylidene)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile

ZINC:

ZINC000000103154

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).