BioLiP

PDB

BioLiP

PDB CCD ID:

3MN

Number of entries in BioLiP:

Chemical formula:

C28 H25 N5 O2

InChI:

InChI=1S/C28H25N5O2/c1-28(25-12-5-10-23-9-2-3-11-24(23)25)26(34)32(15-6-14-31-16-13-30-20-31)27(35)33(28)19-22-8-4-7-21(17-22)18-29/h2-5,7-13,16-17,20H,6,14-15,19H2,1H3/t28-/m1/s1

InChIKey:

QRBLNORQTYKILD-MUUNZHRXSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	N#Cc1cc(ccc1)CN4C(=O)N(C(=O)C4(c3c2ccccc2ccc3)C)CCCn5ccnc5
OpenEye OEToolkits 1.5.0	C[C@]1(C(=O)N(C(=O)N1Cc2cccc(c2)C#N)CCCn3ccnc3)c4cccc5c4cccc5
CACTVS 3.341	C[C@@]1(N(Cc2cccc(c2)C#N)C(=O)N(CCCn3ccnc3)C1=O)c4cccc5ccccc45
OpenEye OEToolkits 1.5.0	CC1(C(=O)N(C(=O)N1Cc2cccc(c2)C#N)CCCn3ccnc3)c4cccc5c4cccc5
CACTVS 3.341	C[C]1(N(Cc2cccc(c2)C#N)C(=O)N(CCCn3ccnc3)C1=O)c4cccc5ccccc45

Name:

3-({3-[3-(1H-IMIDAZOL-1-YL)PROPYL]-5-METHYL-5-(1-NAPHTHYL)-2,4-DIOXOIMIDAZOLIDIN-1-YL}METHYL)BENZONITRILE

ZINC:

ZINC000036330406

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).