BioLiP

PDB

BioLiP

PDB CCD ID:

C05

Number of entries in BioLiP:

Chemical formula:

C14 H19 N5 O2 S

InChI:

InChI=1S/C14H19N5O2S/c1-10(13(20)15-9-12-7-4-8-21-12)22-14-16-17-18-19(14)11-5-2-3-6-11/h4,7-8,10-11H,2-3,5-6,9H2,1H3,(H,15,20)/t10-/m1/s1

InChIKey:

ADSMFFQFDVVTMR-SNVBAGLBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](Sc1nnnn1C2CCCC2)C(=O)NCc3occc3
OpenEye OEToolkits 2.0.6	CC(C(=O)NCc1ccco1)Sc2nnnn2C3CCCC3
OpenEye OEToolkits 2.0.6	C[C@H](C(=O)NCc1ccco1)Sc2nnnn2C3CCCC3
CACTVS 3.385	C[C@@H](Sc1nnnn1C2CCCC2)C(=O)NCc3occc3

Name:

(2~{R})-2-[(1-cyclopentyl-1,2,3,4-tetrazol-5-yl)sulfanyl]-~{N}-(furan-2-ylmethyl)propanamide

ZINC:

ZINC000008389073

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).