BioLiP

PDB

BioLiP

PDB CCD ID:

NH0

Number of entries in BioLiP:

Chemical formula:

C30 H37 N3 O3 S

InChI:

InChI=1S/C30H37N3O3S/c1-30(2,3)36-29(35)33-26(20-24-10-6-4-7-11-24)22-37-27(21-25-12-8-5-9-13-25)28(34)32-19-16-23-14-17-31-18-15-23/h4-15,17-18,26-27H,16,19-22H2,1-3H3,(H,32,34)(H,33,35)/t26-,27+/m0/s1

InChIKey:

JGGRDZOOKJGTKG-RRPNLBNLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCc2ccncc2)Cc3ccccc3
ACDLabs 12.01	CC(C)(C)OC(=O)NC(Cc1ccccc1)CSC(Cc1ccccc1)C(=O)NCCc1ccncc1
OpenEye OEToolkits 2.0.7	CC(C)(C)OC(=O)NC(Cc1ccccc1)CSC(Cc2ccccc2)C(=O)NCCc3ccncc3
CACTVS 3.385	CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCc2ccncc2)Cc3ccccc3
OpenEye OEToolkits 2.0.7	CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)CS[C@H](Cc2ccccc2)C(=O)NCCc3ccncc3

Name:

tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-4-yl)ethyl]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).