BioLiP

PDB

BioLiP

PDB CCD ID:

GRT

Number of entries in BioLiP:

Chemical formula:

C29 H41 N7 O5 S

InChI:

InChI=1S/C29H41N7O5S/c1-20(2)15-25(34-29(39)26(35-36-31)17-21-7-5-4-6-8-21)28(38)32-19-27(37)33-24(13-14-42(3,40)41)16-22-9-11-23(18-30)12-10-22/h4-12,20,24-26H,13-19,30H2,1-3H3,(H,32,38)(H,33,37)(H,34,39)/t24-,25+,26+/m1/s1

InChIKey:

POJZTOVJTGGZDY-ZNZIZOMTSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)CC(C(=O)NCC(=O)NC(CCS(=O)(=O)C)Cc1ccc(cc1)CN)NC(=O)C(Cc2ccccc2)N=[N+]=[N-]
CACTVS 3.385	CC(C)C[CH](NC(=O)[CH](Cc1ccccc1)N=[N+]=[N-])C(=O)NCC(=O)N[CH](CC[S](C)(=O)=O)Cc2ccc(CN)cc2
OpenEye OEToolkits 2.0.6	CC(C)C[C@@H](C(=O)NCC(=O)N[C@H](CCS(=O)(=O)C)Cc1ccc(cc1)CN)NC(=O)[C@H](Cc2ccccc2)N=[N+]=[N-]
CACTVS 3.385	CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)NCC(=O)N[C@H](CC[S](C)(=O)=O)Cc2ccc(CN)cc2

Name:

(2~{S})-~{N}-[2-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-2-oxidanylidene-ethyl]-2-[[(2~{S})-2-azido-3-phenyl-propanoyl]amino]-4-methyl-pentanamide

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).