BioLiP

PDB

BioLiP

PDB CCD ID:

1M7

Number of entries in BioLiP:

Chemical formula:

C19 H21 N5 O

InChI:

InChI=1S/C19H21N5O/c1-18(2)7-13-5-4-12(14-8-21-11-22-9-14)6-15(13)19(10-18)16(25)24(3)17(20)23-19/h4-6,8-9,11H,7,10H2,1-3H3,(H2,20,23)/t19-/m1/s1

InChIKey:

UPOMBIAVTOFWMY-LJQANCHMSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C1N(C(=NC14c3c(ccc(c2cncnc2)c3)CC(C4)(C)C)N)C
OpenEye OEToolkits 1.7.6	CC1(Cc2ccc(cc2[C@]3(C1)C(=O)N(C(=N3)N)C)c4cncnc4)C
OpenEye OEToolkits 1.7.6	CC1(Cc2ccc(cc2C3(C1)C(=O)N(C(=N3)N)C)c4cncnc4)C
CACTVS 3.370	CN1C(=N[C@@]2(CC(C)(C)Cc3ccc(cc23)c4cncnc4)C1=O)N
CACTVS 3.370	CN1C(=N[C]2(CC(C)(C)Cc3ccc(cc23)c4cncnc4)C1=O)N

Name:

(4R)-2-amino-1,3',3'-trimethyl-7'-(pyrimidin-5-yl)-3',4'-dihydro-2'H-spiro[imidazole-4,1'-naphthalen]-5(1H)-one

ChEMBL:

CHEMBL2349470

ZINC:

ZINC000095603140

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).