BioLiP

PDB

BioLiP

PDB CCD ID:

XAW

Number of entries in BioLiP:

Chemical formula:

C21 H28 Cl N3 O

InChI:

InChI=1S/C21H28ClN3O/c22-17-1-2-18(23)19(10-17)24-3-5-25(6-4-24)20(26)21-11-14-7-15(12-21)9-16(8-14)13-21/h1-2,10,14-16H,3-9,11-13,23H2/t14-,15+,16-,21-

InChIKey:

SNWNZTLWPJKTEO-OFIQSVQDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1ccc(Cl)cc1N2CCN(CC2)C(=O)C34CC5CC(CC(C5)C3)C4
OpenEye OEToolkits 2.0.7	c1cc(c(cc1Cl)N2CCN(CC2)C(=O)C34CC5CC(C3)CC(C5)C4)N
ACDLabs 12.01	O=C(N1CCN(CC1)c1cc(Cl)ccc1N)C12CC3CC(C1)CC(C3)C2

Name:

[(3s,5s,7s)-adamantan-1-yl][4-(2-amino-5-chlorophenyl)piperazin-1-yl]methanone

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).