BioLiP

PDB

BioLiP

PDB CCD ID:

RKA

Number of entries in BioLiP:

Chemical formula:

C30 H25 N5

InChI:

InChI=1S/C30H25N5/c31-29(23-7-3-1-4-8-23)33-25-15-11-21(12-16-25)27-19-20-28(35-27)22-13-17-26(18-14-22)34-30(32)24-9-5-2-6-10-24/h1-20,35H,(H2,31,33)(H2,32,34)

InChIKey:

AXUZUHYCWFMCLV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	[H]N=C(c1ccccc1)Nc2ccc(cc2)c3ccc([nH]3)c4ccc(cc4)NC(=N[H])c5ccccc5
OpenEye OEToolkits 1.5.0	[H]/N=C(/c1ccccc1)\Nc2ccc(cc2)c3ccc([nH]3)c4ccc(cc4)N/C(=N/[H])/c5ccccc5
ACDLabs 10.04	[N@H]=C(c1ccccc1)Nc5ccc(c4ccc(c3ccc(NC(=[N@H])c2ccccc2)cc3)n4)cc5
CACTVS 3.341	N=C(Nc1ccc(cc1)c2[nH]c(cc2)c3ccc(NC(=N)c4ccccc4)cc3)c5ccccc5

Name:

N,N'-(1H-PYRROLE-2,5-DIYLDI-4,1-PHENYLENE)DIBENZENECARBOXIMIDAMIDE

ChEMBL:

CHEMBL1235694

ZINC:

ZINC000035307806

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).