BioLiP

PDB

BioLiP

PDB CCD ID:

86F

Number of entries in BioLiP:

Chemical formula:

C12 H19 N3 O S

InChI:

InChI=1S/C12H19N3OS/c1-3-4-5-7-14-11(16)10-6-8-15(9-10)12(13)17-2/h1,10,13H,4-9H2,2H3,(H,14,16)/b13-12-/t10-/m0/s1

InChIKey:

WCNBRLZMISSXRP-AGKQBQDBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	[H]/N=C(/N1CC[C@@H](C1)C(=O)NCCCC#C)\SC
CACTVS 3.385	CSC(=N)N1CC[CH](C1)C(=O)NCCCC#C
OpenEye OEToolkits 2.0.7	CSC(=N)N1CCC(C1)C(=O)NCCCC#C
CACTVS 3.385	CSC(=N)N1CC[C@@H](C1)C(=O)NCCCC#C

Name:

(3~{S})-1-(iminomethyl)-~{N}-pent-4-ynyl-pyrrolidine-3-carboxamide

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).