BioLiP

PDB

BioLiP

PDB CCD ID:

EOJ

Number of entries in BioLiP:

Chemical formula:

C27 H26 Cl N5 O

InChI:

InChI=1S/C27H26ClN5O/c1-15-24-31-32-25(20-4-2-3-5-21(20)28)33(24)23-11-19(6-7-22(23)29-15)26(34)30-27-12-16-8-17(13-27)10-18(9-16)14-27/h2-7,11,16-18H,8-10,12-14H2,1H3,(H,30,34)/t16-,17+,18-,27-

InChIKey:

VBASCDWTSVURPU-HYVKCOOLSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C1C3(CC2CC(CC1C2)C3)NC(c4cc7c(cc4)nc(c6nnc(c5ccccc5Cl)n67)C)=O
CACTVS 3.385	Cc1nc2ccc(cc2n3c1nnc3c4ccccc4Cl)C(=O)NC56CC7CC(CC(C7)C5)C6
OpenEye OEToolkits 2.0.6	Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NC45CC6CC(C4)CC(C6)C5)c7ccccc7Cl

Name:

1-(2-chlorophenyl)-4-methyl-N-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl][1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide

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).