BioLiP

PDB

BioLiP

PDB CCD ID:

D7J

Number of entries in BioLiP:

Chemical formula:

C26 H38 N4 O3 S

InChI:

InChI=1S/C26H38N4O3S/c1-19(2)29-23(24(31)28-16-21-12-9-13-27-15-21)18-34-17-22(14-20-10-7-6-8-11-20)30-25(32)33-26(3,4)5/h6-13,15,19,22-23,29H,14,16-18H2,1-5H3,(H,28,31)(H,30,32)/t22-,23-/m0/s1

InChIKey:

YPADWMLSYMTMAN-GOTSBHOMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)NC(CSCC(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc2cccnc2
CACTVS 3.385	CC(C)N[CH](CSC[CH](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc2cccnc2
ACDLabs 12.01	CC(C)NC(CSCC(Cc1ccccc1)NC(OC(C)(C)C)=O)C(=O)NCc2cccnc2
CACTVS 3.385 OpenEye OEToolkits 2.0.6	CC(C)N[C@@H](CSC[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc2cccnc2

Name:

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