BioLiP

PDB

BioLiP

PDB CCD ID:

H7W

Number of entries in BioLiP:

Chemical formula:

C21 H29 N3 O2

InChI:

InChI=1S/C21H29N3O2/c1-14-17-8-5-9-18(20(22)25)19(17)21(26)24(14)16-10-12-23(13-11-16)15-6-3-2-4-7-15/h5,8-9,14-16H,2-4,6-7,10-13H2,1H3,(H2,22,25)/t14-/m0/s1

InChIKey:

OYGLTKXMFGWXJT-AWEZNQCLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH]1N(C2CCN(CC2)C3CCCCC3)C(=O)c4c1cccc4C(N)=O
CACTVS 3.385	C[C@@H]1N(C2CCN(CC2)C3CCCCC3)C(=O)c4c1cccc4C(N)=O
OpenEye OEToolkits 2.0.6	CC1c2cccc(c2C(=O)N1C3CCN(CC3)C4CCCCC4)C(=O)N
OpenEye OEToolkits 2.0.6	C[C@H]1c2cccc(c2C(=O)N1C3CCN(CC3)C4CCCCC4)C(=O)N

Name:

(1~{S})-2-(1-cyclohexylpiperidin-4-yl)-1-methyl-3-oxidanylidene-1~{H}-isoindole-4-carboxamide

ChEMBL:

CHEMBL3701697

ZINC:

ZINC000117372460

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).