BioLiP

PDB

BioLiP

PDB CCD ID:

G0D

Number of entries in BioLiP:

Chemical formula:

C29 H35 N3 O3 S

InChI:

InChI=1S/C29H35N3O3S/c1-29(2,3)35-28(34)32-25(17-22-11-6-4-7-12-22)21-36-26(18-23-13-8-5-9-14-23)27(33)31-20-24-15-10-16-30-19-24/h4-16,19,25-26H,17-18,20-21H2,1-3H3,(H,31,33)(H,32,34)/t25-,26-/m1/s1

InChIKey:

DPUYQVBTNSUNNA-CLJLJLNGSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C(SC(Cc1ccccc1)C(=O)NCc2cnccc2)C(Cc3ccccc3)NC(=O)OC(C)(C)C
OpenEye OEToolkits 2.0.6	CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)CS[C@H](Cc2ccccc2)C(=O)NCc3cccnc3
OpenEye OEToolkits 2.0.6	CC(C)(C)OC(=O)NC(Cc1ccccc1)CSC(Cc2ccccc2)C(=O)NCc3cccnc3
CACTVS 3.385	CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCc2cccnc2)Cc3ccccc3
CACTVS 3.385	CC(C)(C)OC(=O)N[C@@H](CS[C@H](Cc1ccccc1)C(=O)NCc2cccnc2)Cc3ccccc3

Name:

tert-butyl [(2R)-1-{[(2R)-1-oxo-3-phenyl-1-{[(pyridin-3-yl)methyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]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).