BioLiP

PDB

BioLiP

PDB CCD ID:

A1BOD

Number of entries in BioLiP:

Chemical formula:

C11 H19 N3 O2

InChI:

InChI=1S/C11H19N3O2/c12-10(15)9-2-1-5-14(7-9)11(16)13-6-8-3-4-8/h8-9H,1-7H2,(H2,12,15)(H,13,16)/t9-/m0/s1

InChIKey:

FPQQXSDKENBGCM-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)[CH]1CCCN(C1)C(=O)NCC2CC2
ACDLabs 14.52	O=C(NCC1CC1)N1CCCC(C1)C(N)=O
OpenEye OEToolkits 3.1.0.0	C1C[C@@H](CN(C1)C(=O)NCC2CC2)C(=O)N
OpenEye OEToolkits 3.1.0.0	C1CC(CN(C1)C(=O)NCC2CC2)C(=O)N
CACTVS 3.385	NC(=O)[C@H]1CCCN(C1)C(=O)NCC2CC2

Name:

(3S)-N~1~-(cyclopropylmethyl)piperidine-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).