BioLiP

PDB

BioLiP

PDB CCD ID:

8RX

Number of entries in BioLiP:

Chemical formula:

C11 H17 N3 O S

InChI:

InChI=1S/C11H17N3OS/c1-2-3-4-6-13-10(15)9-5-7-14(8-9)11(12)16/h1,9H,3-8H2,(H2,12,16)(H,13,15)/t9-/m1/s1

InChIKey:

FDJJUFUKBXRHKT-SECBINFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C#CCCCNC(=O)C1CCN(C1)C(=N)S
CACTVS 3.385	SC(=N)N1CC[C@H](C1)C(=O)NCCCC#C
CACTVS 3.385	SC(=N)N1CC[CH](C1)C(=O)NCCCC#C
OpenEye OEToolkits 2.0.7	[H]/N=C(/N1CC[C@H](C1)C(=O)NCCCC#C)\S

Name:

(3~{R})-3-(pent-4-ynylcarbamoyl)pyrrolidine-1-carboximidothioic acid

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).