BioLiP

PDB

BioLiP

PDB CCD ID:

DEJ

Number of entries in BioLiP:

Chemical formula:

C28 H39 N5 O3 S

InChI:

InChI=1S/C28H39N5O3S/c1-19(2)32-25(26(34)31-15-20-9-8-12-29-14-20)18-37-17-22(33-27(35)36-28(3,4)5)13-21-16-30-24-11-7-6-10-23(21)24/h6-12,14,16,19,22,25,30,32H,13,15,17-18H2,1-5H3,(H,31,34)(H,33,35)/t22-,25-/m0/s1

InChIKey:

DBOABZUTUVHXIF-DHLKQENFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)N[C@@H](CSC[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C)C(=O)NCc3cccnc3
CACTVS 3.385	CC(C)N[CH](CSC[CH](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)NCc3cccnc3
OpenEye OEToolkits 2.0.6	CC(C)NC(CSCC(Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C)C(=O)NCc3cccnc3
CACTVS 3.385	CC(C)N[C@@H](CSC[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)NCc3cccnc3
ACDLabs 12.01	CC(NC(CSCC(Cc1cnc2c1cccc2)NC(OC(C)(C)C)=O)C(=O)NCc3cccnc3)C

Name:

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