BioLiP

PDB

BioLiP

PDB CCD ID:

4N9

Number of entries in BioLiP:

Chemical formula:

C14 H15 N3 O2 S

InChI:

InChI=1S/C14H15N3O2S/c15-8-10-3-5-11(6-4-10)9-16-14(20)17-7-1-2-12(17)13(18)19/h3-6,12H,1-2,7,9H2,(H,16,20)(H,18,19)/t12-/m0/s1

InChIKey:

JNEKVVJVCJLOEF-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc(ccc1CNC(=S)N2CCC[C@H]2C(=O)O)C#N
CACTVS 3.385	OC(=O)[CH]1CCCN1C(=S)NCc2ccc(cc2)C#N
OpenEye OEToolkits 1.9.2	c1cc(ccc1CNC(=S)N2CCCC2C(=O)O)C#N
CACTVS 3.385	OC(=O)[C@@H]1CCCN1C(=S)NCc2ccc(cc2)C#N
ACDLabs 12.01	C(=O)(O)C2N(C(NCc1ccc(cc1)C#N)=S)CCC2

Name:

1-[(4-cyanobenzyl)carbamothioyl]-L-proline

ZINC:

ZINC000584904921

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).