BioLiP

PDB

BioLiP

PDB CCD ID:

80K

Number of entries in BioLiP:

Chemical formula:

C22 H30 N4 O3 S

InChI:

InChI=1S/C22H30N4O3S/c1-22(2,3)29-21(28)24-12-13-30-16-19(26-18-9-5-4-6-10-18)20(27)25-15-17-8-7-11-23-14-17/h4-11,14,19,26H,12-13,15-16H2,1-3H3,(H,24,28)(H,25,27)/t19-/m1/s1

InChIKey:

IEAGHLBQWKIVGS-LJQANCHMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)(C)OC(=O)NCCSC[C@H](C(=O)NCc1cccnc1)Nc2ccccc2
CACTVS 3.385	CC(C)(C)OC(=O)NCCSC[CH](Nc1ccccc1)C(=O)NCc2cccnc2
OpenEye OEToolkits 2.0.6	CC(C)(C)OC(=O)NCCSCC(C(=O)NCc1cccnc1)Nc2ccccc2
CACTVS 3.385	CC(C)(C)OC(=O)NCCSC[C@@H](Nc1ccccc1)C(=O)NCc2cccnc2
ACDLabs 12.01	CC(OC(NCCSCC(C(=O)NCc1cccnc1)Nc2ccccc2)=O)(C)C

Name:

tert-butyl (2-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}ethyl)carbamate

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).