BioLiP

PDB

BioLiP

PDB CCD ID:

A1AY1

Number of entries in BioLiP:

Chemical formula:

C13 H22 N2 O

InChI:

InChI=1S/C13H22N2O/c1-3-4-7-14-13(16)15(2)12-9-10-5-6-11(12)8-10/h5-6,10-12H,3-4,7-9H2,1-2H3,(H,14,16)/t10-,11?,12?/m1/s1

InChIKey:

FXSHPYPGPUDCLF-VOMCLLRMSA-N

SMILES:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CCCCNC(=O)N(C)[C@@H]1C[C@H]2C[C@@H]1C=C2
OpenEye OEToolkits 2.0.7	CCCCNC(=O)N(C)C1CC2CC1C=C2
ACDLabs 12.01	CN(C(=O)NCCCC)C1CC2C=CC1C2
CACTVS 3.385	CCCCNC(=O)N(C)[CH]1C[CH]2C[CH]1C=C2

Name:

N-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N'-butyl-N-methylurea

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).