BioLiP

PDB

BioLiP

PDB CCD ID:

UKC

Number of entries in BioLiP:

Chemical formula:

C17 H17 N5 O

InChI:

InChI=1S/C17H17N5O/c1-4-21-15-12(6-5-9-18-15)16-19-10-11(2)22(16)13-7-8-14(23-3)20-17(13)21/h5-10H,4H2,1-3H3

InChIKey:

WCIBELXOPRCLEG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCN1c2c(cccn2)-c3ncc(n3-c4c1nc(cc4)OC)C
CACTVS 3.341	CCN1c2nc(OC)ccc2n3c(C)cnc3c4cccnc14
ACDLabs 10.04	n3c(OC)ccc4n1c(ncc1C)c2cccnc2N(c34)CC

Name:

8-ETHYL-6-METHOXY-3-METHYL-8H-1,3A,7,8,9-PENTAAZA-DIBENZO[E,H]AZULENE

ChEMBL:

CHEMBL42906

ZINC:

ZINC000000005563

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).