BioLiP

PDB

BioLiP

PDB CCD ID:

616

Number of entries in BioLiP:

Chemical formula:

C19 H33 N3 O4 S

InChI:

InChI=1S/C19H33N3O4S/c1-15(2)16(14-23)19-17(20-27(3,25)26)9-13-22(19)18(24)8-7-12-21-10-5-4-6-11-21/h7-8,14-17,19-20H,4-6,9-13H2,1-3H3/b8-7+/t16-,17+,19-/m0/s1

InChIKey:

BSBJWRKWANAVRQ-POTLKAILSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)C(C=O)C1C(CCN1C(=O)C=CCN2CCCCC2)NS(=O)(=O)C
CACTVS 3.341	CC(C)[CH](C=O)[CH]1[CH](CCN1C(=O)C=CCN2CCCCC2)N[S](C)(=O)=O
CACTVS 3.341	CC(C)[C@H](C=O)[C@H]1[C@@H](CCN1C(=O)\C=C\CN2CCCCC2)N[S](C)(=O)=O
ACDLabs 10.04	O=S(=O)(NC2CCN(C(=O)/C=C/CN1CCCCC1)C2C(C=O)C(C)C)C
OpenEye OEToolkits 1.5.0	CC(C)[C@H](C=O)[C@H]1[C@@H](CCN1C(=O)\C=C\CN2CCCCC2)NS(=O)(=O)C

Name:

N-[2-(1-FORMYL-2-METHYL-PROPYL)-1-(4-PIPERIDIN-1-YL-BUT-2-ENOYL)-PYRROLIDIN-3-YL]-METHANESULFONAMIDE

DrugBank:

DB03890

ZINC:

ZINC000037867735

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).