BioLiP

PDB

BioLiP

PDB CCD ID:

JOQ

Number of entries in BioLiP:

Chemical formula:

C13 H15 N3 O4

InChI:

InChI=1S/C13H15N3O4/c14-6-8-1-3-9(4-2-8)7-20-13(19)15-10-5-11(17)16-12(10)18/h1-4,10H,5-7,14H2,(H,15,19)(H,16,17,18)/t10-/m0/s1

InChIKey:

PPHDAIUDWPTCMT-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.385	NCc1ccc(COC(=O)N[C@H]2CC(=O)NC2=O)cc1
OpenEye OEToolkits 2.0.7	c1cc(ccc1CN)COC(=O)NC2CC(=O)NC2=O
OpenEye OEToolkits 2.0.7	c1cc(ccc1CN)COC(=O)N[C@H]2CC(=O)NC2=O
CACTVS 3.385	NCc1ccc(COC(=O)N[CH]2CC(=O)NC2=O)cc1

Name:

[4-(aminomethyl)phenyl]methyl ~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamate

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).