BioLiP

PDB

BioLiP

PDB CCD ID:

8YT

Number of entries in BioLiP:

Chemical formula:

C17 H24 N2 O3

InChI:

InChI=1S/C17H24N2O3/c1-11-10-14(11)15-4-2-13(22-15)3-5-16(20)19-8-6-12(7-9-19)17(18)21/h2,4,11-12,14H,3,5-10H2,1H3,(H2,18,21)/t11-,14-/m1/s1

InChIKey:

KDDWUCROKBAIBA-BXUZGUMPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C[C@@H]1C[C@H]1c2ccc(o2)CCC(=O)N3CCC(CC3)C(=O)N
CACTVS 3.385	C[CH]1C[CH]1c2oc(CCC(=O)N3CCC(CC3)C(N)=O)cc2
OpenEye OEToolkits 2.0.6	CC1CC1c2ccc(o2)CCC(=O)N3CCC(CC3)C(=O)N
CACTVS 3.385	C[C@@H]1C[C@H]1c2oc(CCC(=O)N3CCC(CC3)C(N)=O)cc2

Name:

1-[3-[5-[(1~{R},2~{R})-2-methylcyclopropyl]furan-2-yl]propanoyl]piperidine-4-carboxamide

ZINC:

ZINC000053275627

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).