BioLiP

PDB

BioLiP

PDB CCD ID:

1M6

Number of entries in BioLiP:

Chemical formula:

C21 H20 N4 O2

InChI:

InChI=1S/C21H20N4O2/c1-20(2)12-21(18(26)25(3)19(23)24-21)16-10-15(7-8-17(16)27-20)14-6-4-5-13(9-14)11-22/h4-10H,12H2,1-3H3,(H2,23,24)/t21-/m1/s1

InChIKey:

LASIJFPKQNWUQE-OAQYLSRUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC1(C[C@@]2(c3cc(ccc3O1)c4cccc(c4)C#N)C(=O)N(C(=N2)N)C)C
ACDLabs 12.01	N#Cc1cccc(c1)c4ccc3OC(CC2(N=C(N(C2=O)C)N)c3c4)(C)C
CACTVS 3.370	CN1C(=N[C]2(CC(C)(C)Oc3ccc(cc23)c4cccc(c4)C#N)C1=O)N
OpenEye OEToolkits 1.7.6	CC1(CC2(c3cc(ccc3O1)c4cccc(c4)C#N)C(=O)N(C(=N2)N)C)C
CACTVS 3.370	CN1C(=N[C@@]2(CC(C)(C)Oc3ccc(cc23)c4cccc(c4)C#N)C1=O)N

Name:

3-[(4R)-2'-amino-1',2,2-trimethyl-5'-oxo-1',2,3,5'-tetrahydrospiro[chromene-4,4'-imidazol]-6-yl]benzonitrile

ZINC:

ZINC000095605902

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).