BioLiP

PDB

BioLiP

PDB CCD ID:

J9K

Number of entries in BioLiP:

Chemical formula:

C23 H31 N3 O3 S

InChI:

InChI=1S/C23H31N3O3S/c1-23(2,3)29-22(28)26-20(14-18-8-5-4-6-9-18)17-30-13-11-21(27)25-16-19-10-7-12-24-15-19/h4-10,12,15,20H,11,13-14,16-17H2,1-3H3,(H,25,27)(H,26,28)/t20-/m0/s1

InChIKey:

MVQZDJDMEHCEJW-FQEVSTJZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(C)(C)OC(=O)NC(Cc1ccccc1)CSCCC(=O)NCc2cccnc2
OpenEye OEToolkits 1.7.6	CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)CSCCC(=O)NCc2cccnc2
CACTVS 3.385	CC(C)(C)OC(=O)N[CH](CSCCC(=O)NCc1cccnc1)Cc2ccccc2
ACDLabs 12.01	O=C(OC(C)(C)C)NC(Cc1ccccc1)CSCCC(=O)NCc2cccnc2
CACTVS 3.385	CC(C)(C)OC(=O)N[C@H](CSCCC(=O)NCc1cccnc1)Cc2ccccc2

Name:

tert-butyl [(2S)-1-({3-oxo-3-[(pyridin-3-ylmethyl)amino]propyl}sulfanyl)-3-phenylpropan-2-yl]carbamate

ChEMBL:

CHEMBL3814479

ZINC:

ZINC000263620767

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).