BioLiP

PDB

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C18 H26 N10 O3

InChI:

InChI=1S/C18H26N10O3/c1-27-9-11(6-12(27)16(30)23-4-3-14(19)20)26-17(31)13-5-10(8-28(13)2)25-15(29)7-24-18(21)22/h5-6,8-9H,3-4,7H2,1-2H3,(H3,19,20)(H,23,30)(H,25,29)(H,26,31)(H4,21,22,24)

InChIKey:

IDBIFFKSXLYUOT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cn1cc(cc1C(=O)Nc2cc(n(c2)C)C(=O)NCCC(=N)N)NC(=O)CNC(=N)N
ACDLabs 10.04	O=C(Nc1cc(C(=O)NCCC(=[N@H])N)n(c1)C)c2cc(NC(=O)CNC(=[N@H])N)cn2C
CACTVS 3.341	Cn1cc(NC(=O)c2cc(NC(=O)CNC(N)=N)cn2C)cc1C(=O)NCCC(N)=N

Name:

NETROPSIN

ChEMBL:

CHEMBL307767

ZINC:

ZINC000004403891

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).