BioLiP

PDB

BioLiP

PDB CCD ID:

A1AH7

Number of entries in BioLiP:

Chemical formula:

C21 H32 N4 O4

InChI:

InChI=1S/C21H32N4O4/c1-3-19(27)25(17-7-5-4-6-8-17)21(20(28)29-2)10-15-24(16-11-21)14-9-18(26)23-13-12-22/h4-8H,3,9-16,22H2,1-2H3,(H,23,26)

InChIKey:

XXIJBKRNWYCXNY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(=O)N(c1ccccc1)C2(CCN(CCC(=O)NCCN)CC2)C(=O)OC
ACDLabs 12.01	O=C(OC)C1(CCN(CCC(=O)NCCN)CC1)N(c1ccccc1)C(=O)CC
OpenEye OEToolkits 2.0.7	CCC(=O)N(c1ccccc1)C2(CCN(CC2)CCC(=O)NCCN)C(=O)OC

Name:

methyl 1-{3-[(2-aminoethyl)amino]-3-oxopropyl}-4-(N-phenylpropanamido)piperidine-4-carboxylate

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).