BioLiP

PDB

BioLiP

PDB CCD ID:

1M5

Number of entries in BioLiP:

Chemical formula:

C20 H20 Cl N3 O2

InChI:

InChI=1S/C20H20ClN3O2/c1-19(2)11-20(17(25)24(3)18(22)23-20)15-10-13(7-8-16(15)26-19)12-5-4-6-14(21)9-12/h4-10H,11H2,1-3H3,(H2,22,23)/t20-/m1/s1

InChIKey:

MPQDZTDGJUCWQL-HXUWFJFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC1(C[C@@]2(c3cc(ccc3O1)c4cccc(c4)Cl)C(=O)N(C(=N2)N)C)C
CACTVS 3.370	CN1C(=N[C]2(CC(C)(C)Oc3ccc(cc23)c4cccc(Cl)c4)C1=O)N
ACDLabs 12.01	Clc1cccc(c1)c4ccc3OC(CC2(N=C(N(C2=O)C)N)c3c4)(C)C
OpenEye OEToolkits 1.7.6	CC1(CC2(c3cc(ccc3O1)c4cccc(c4)Cl)C(=O)N(C(=N2)N)C)C
CACTVS 3.370	CN1C(=N[C@@]2(CC(C)(C)Oc3ccc(cc23)c4cccc(Cl)c4)C1=O)N

Name:

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

ZINC:

ZINC000095605029

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).