BioLiP

PDB

BioLiP

PDB CCD ID:

ZLH

Number of entries in BioLiP:

Chemical formula:

C15 H21 N3 O3

InChI:

InChI=1S/C15H21N3O3/c1-11-10-17(14(19)13-3-2-8-21-13)6-7-18(11)15(20)16-9-12-4-5-12/h2-3,8,11-12H,4-7,9-10H2,1H3,(H,16,20)/t11-/m0/s1

InChIKey:

ICUJAPAHFNAKBW-NSHDSACASA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(N1CCN(C(=O)NCC2CC2)C(C)C1)c1ccco1
CACTVS 3.385	C[C@@H]1CN(CCN1C(=O)NCC2CC2)C(=O)c3occc3
CACTVS 3.385	C[CH]1CN(CCN1C(=O)NCC2CC2)C(=O)c3occc3
OpenEye OEToolkits 2.0.7	CC1CN(CCN1C(=O)NCC2CC2)C(=O)c3ccco3
OpenEye OEToolkits 2.0.7	C[C@@H]1CN(CCN1C(=O)NCC2CC2)C(=O)c3ccco3

Name:

(2S)-N-(cyclopropylmethyl)-4-(furan-2-carbonyl)-2-methylpiperazine-1-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).