BioLiP

PDB

BioLiP

PDB CCD ID:

A1CRK

Number of entries in BioLiP:

Chemical formula:

C22 H28 N2 O2 S

InChI:

InChI=1S/C22H28N2O2S/c25-21(18-13-17(18)15-6-2-1-3-7-15)24-19-9-5-4-8-16(19)12-20(24)22(26)23-10-11-27-14-23/h1-3,6-7,16-20H,4-5,8-14H2/t16-,17-,18+,19-,20-/m0/s1

InChIKey:

NXSXRIHXEQSYEZ-KNJMJIDISA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C(C1CC2CCCCC2N1C(=O)C1CC1c1ccccc1)N1CCSC1
CACTVS 3.385	O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H]3C[C@H]3c4ccccc4)N5CCSC5
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)[C@@H]2C[C@H]2C(=O)N3[C@H]4CCCC[C@H]4C[C@H]3C(=O)N5CCSC5
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)C2CC2C(=O)N3C4CCCCC4CC3C(=O)N5CCSC5
CACTVS 3.385	O=C([CH]1C[CH]2CCCC[CH]2N1C(=O)[CH]3C[CH]3c4ccccc4)N5CCSC5

Name:

{(2S,3aS,7aS)-1-[(1R,2R)-2-phenylcyclopropane-1-carbonyl]octahydro-1H-indol-2-yl}(1,3-thiazolidin-3-yl)methanone

ChEMBL:

CHEMBL1086968

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).