BioLiP

PDB

BioLiP

PDB CCD ID:

1M4

Number of entries in BioLiP:

Chemical formula:

C14 H16 Br N3 O2

InChI:

InChI=1S/C14H16BrN3O2/c1-13(2)7-14(11(19)18(3)12(16)17-14)9-6-8(15)4-5-10(9)20-13/h4-6H,7H2,1-3H3,(H2,16,17)/t14-/m1/s1

InChIKey:

GCJNGEZDKLVQNN-CQSZACIVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC1(C[C@@]2(c3cc(ccc3O1)Br)C(=O)N(C(=N2)N)C)C
OpenEye OEToolkits 1.7.6	CC1(CC2(c3cc(ccc3O1)Br)C(=O)N(C(=N2)N)C)C
CACTVS 3.370	CN1C(=N[C@@]2(CC(C)(C)Oc3ccc(Br)cc23)C1=O)N
CACTVS 3.370	CN1C(=N[C]2(CC(C)(C)Oc3ccc(Br)cc23)C1=O)N
ACDLabs 12.01	Brc3ccc2OC(CC1(N=C(N(C1=O)C)N)c2c3)(C)C

Name:

(4R)-2'-amino-6-bromo-1',2,2-trimethyl-2,3-dihydrospiro[chromene-4,4'-imidazol]-5'(1'H)-one

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).