BioLiP

PDB

BioLiP

PDB CCD ID:

NLD

Number of entries in BioLiP:

Chemical formula:

C17 H25 N3 O3

InChI:

InChI=1S/C17H25N3O3/c1-3-19-15(21)6-7-16(22)23-12-14-8-10-20(2)17(14)13-5-4-9-18-11-13/h4-5,9,11,14,17H,3,6-8,10,12H2,1-2H3,(H,19,21)/t14-,17-/m0/s1

InChIKey:

WOXOYXFKTXCZIL-YOEHRIQHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	CCNC(=O)CCC(=O)OCC1CCN(C1c2cccnc2)C
CACTVS 3.370	CCNC(=O)CCC(=O)OC[CH]1CCN(C)[CH]1c2cccnc2
ACDLabs 12.01	O=C(NCC)CCC(=O)OCC2C(c1cccnc1)N(C)CC2
CACTVS 3.370	CCNC(=O)CCC(=O)OC[C@@H]1CCN(C)[C@H]1c2cccnc2
OpenEye OEToolkits 1.7.2	CCNC(=O)CCC(=O)OC[C@@H]1CCN([C@H]1c2cccnc2)C

Name:

NICOTINE-11-YL-METHYL-(4-ETHYLAMINO-4-OXO)-BUTANOATE

ZINC:

ZINC000098209232

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).