BioLiP

PDB

BioLiP

PDB CCD ID:

GHZ

Number of entries in BioLiP:

Chemical formula:

C21 H31 N3 O5

InChI:

InChI=1S/C21H31N3O5/c1-14(2)13-29-21(28)24-18(10-15-6-4-3-5-7-15)20(27)23-17(12-25)11-16-8-9-22-19(16)26/h3-7,14,16-18,25H,8-13H2,1-2H3,(H,22,26)(H,23,27)(H,24,28)/t16-,17-,18-/m0/s1

InChIKey:

OETPXUIOYJZSTO-BZSNNMDCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)COC(=O)NC(Cc1ccccc1)C(=O)NC(CC2CCNC2=O)CO
OpenEye OEToolkits 2.0.7	CC(C)COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)CO
CACTVS 3.385	CC(C)COC(=O)N[CH](Cc1ccccc1)C(=O)N[CH](CO)C[CH]2CCNC2=O
CACTVS 3.385	CC(C)COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O

Name:

2-methylpropyl N-[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-phenyl-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).