BioLiP

PDB

BioLiP

PDB CCD ID:

FJD

Number of entries in BioLiP:

Chemical formula:

C22 H28 Cl N4 O3 S

InChI:

InChI=1S/C22H28ClN4O3S/c1-27(2,3)11-5-10-26-21(28)17-13-6-4-9-25(13)19(18(17)22(26)29)20-24-12-14(30-20)15-7-8-16(23)31-15/h7-8,12-13,17-19H,4-6,9-11H2,1-3H3/q+1/t13-,17-,18-,19+/m0/s1

InChIKey:

AYOZEWNCAPQIAE-ZQEOTTOMSA-N

SMILES:

Software	SMILES
CACTVS 3.352	C[N+](C)(C)CCCN1C(=O)[C@H]2[C@@H]3CCCN3[C@H]([C@H]2C1=O)c4oc(cn4)c5sc(Cl)cc5
CACTVS 3.352	C[N+](C)(C)CCCN1C(=O)[CH]2[CH]3CCCN3[CH]([CH]2C1=O)c4oc(cn4)c5sc(Cl)cc5
OpenEye OEToolkits 1.6.1	C[N+](C)(C)CCCN1C(=O)C2C3CCCN3C(C2C1=O)c4ncc(o4)c5ccc(s5)Cl
OpenEye OEToolkits 1.6.1	C[N+](C)(C)CCCN1C(=O)[C@H]2[C@@H]3CCC[N@@]3[C@H]([C@H]2C1=O)c4ncc(o4)c5ccc(s5)Cl

Name:

3-[(3AS,4R,5S,8AS,8BR)-4-[5-(5-CHLOROTHIOPHEN-2-YL)-1,3-OXAZOL-2-YL]-1,3-DIOXO-4,6,7,8,8A,8B-HEXAHYDRO-3AH-PYRROLO[3,4-A]PYRROLIZIN-2-YL]PROPYL-TRIMETHYL-AZANIUM

ChEMBL:

CHEMBL4283525

ZINC:

ZINC000095920597

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).