BioLiP

PDB

BioLiP

PDB CCD ID:

KK4

Number of entries in BioLiP:

Chemical formula:

C30 H28 N4 O3

InChI:

InChI=1S/C30H28N4O3/c1-4-8-26-31-28-18(2)9-7-11-24(28)34(26)16-20-13-14-22-21(15-20)17-36-25-12-6-5-10-23(25)27(22)19(3)29-32-30(35)37-33-29/h5-7,9-15H,4,8,16-17H2,1-3H3,(H,32,33,35)/b27-19+

InChIKey:

KWALRLFFHWLMRU-ZXVVBBHZSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C1ON=C(N1)\C(=C2/c4c(COc3c2cccc3)cc(cc4)Cn5c(CCC)nc6c5cccc6C)C
OpenEye OEToolkits 2.0.6	CCCc1nc2c(cccc2n1Cc3ccc4c(c3)COc5ccccc5C4=C(C)C6=NOC(=O)N6)C
OpenEye OEToolkits 2.0.6	CCCc1nc2c(cccc2n1Cc3ccc\4c(c3)COc5ccccc5/C4=C(\C)/C6=NOC(=O)N6)C
CACTVS 3.385	CCCc1nc2c(C)cccc2n1Cc3ccc4c(COc5ccccc5C4=C(C)C6=NOC(=O)N6)c3
CACTVS 3.385	CCCc1nc2c(C)cccc2n1Cc3ccc4c(COc5ccccc5/C4=C(C)/C6=NOC(=O)N6)c3

Name:

3-[(1E)-1-{8-[(4-methyl-2-propyl-1H-benzimidazol-1-yl)methyl]dibenzo[b,e]oxepin-11(6H)-ylidene}ethyl]-1,2,4-oxadiazol-5(4H)-one

ChEMBL:

CHEMBL4278109

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).