BioLiP

PDB

BioLiP

PDB CCD ID:

WE6

Number of entries in BioLiP:

Chemical formula:

C19 H22 N4 O4 S

InChI:

InChI=1S/C19H22N4O4S/c24-18(25)12-5-3-9-23(12)19(26)21-17-14(11-4-1-2-6-13(11)28-17)16-20-15(22-27-16)10-7-8-10/h10,12H,1-9H2,(H,21,26)(H,24,25)/t12-/m1/s1

InChIKey:

CZBPNLYBAANTHD-GFCCVEGCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)[CH]1CCCN1C(=O)Nc2sc3CCCCc3c2c4onc(n4)C5CC5
ACDLabs 12.01	O=C(O)C1CCCN1C(=O)Nc1sc2CCCCc2c1c1nc(no1)C1CC1
OpenEye OEToolkits 2.0.7	C1CCc2c(c(c(s2)NC(=O)N3CCC[C@@H]3C(=O)O)c4nc(no4)C5CC5)C1
OpenEye OEToolkits 2.0.7	C1CCc2c(c(c(s2)NC(=O)N3CCCC3C(=O)O)c4nc(no4)C5CC5)C1
CACTVS 3.385	OC(=O)[C@@H]1CCCN1C(=O)Nc2sc3CCCCc3c2c4onc(n4)C5CC5

Name:

1-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-D-proline

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).