BioLiP

PDB

BioLiP

PDB CCD ID:

RJD

Number of entries in BioLiP:

Chemical formula:

C15 H26 N4 O2

InChI:

InChI=1S/C15H26N4O2/c1-10-7-17-15(2,13(20)18-12-5-6-12)9-19(10)14(21)16-8-11-3-4-11/h10-12,17H,3-9H2,1-2H3,(H,16,21)(H,18,20)/t10-,15-/m0/s1

InChIKey:

SXNUQDJHCXDWNX-BONVTDFDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH]1CN[C](C)(CN1C(=O)NCC2CC2)C(=O)NC3CC3
OpenEye OEToolkits 2.0.6	CC1CNC(CN1C(=O)NCC2CC2)(C)C(=O)NC3CC3
OpenEye OEToolkits 2.0.6	C[C@H]1CN[C@](CN1C(=O)NCC2CC2)(C)C(=O)NC3CC3
CACTVS 3.385	C[C@H]1CN[C@@](C)(CN1C(=O)NCC2CC2)C(=O)NC3CC3
ACDLabs 12.01	C1(CC1)NC(C3(CN(C(NCC2CC2)=O)C(C)CN3)C)=O

Name:

(3S,6S)-N~3~-cyclopropyl-N~1~-(cyclopropylmethyl)-3,6-dimethylpiperazine-1,3-dicarboxamide

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).