BioLiP

PDB

BioLiP

PDB CCD ID:

GHY

Number of entries in BioLiP:

Chemical formula:

C20 H29 N3 O5

InChI:

InChI=1S/C20H29N3O5/c1-13(2)28-20(27)23-17(10-14-6-4-3-5-7-14)19(26)22-16(12-24)11-15-8-9-21-18(15)25/h3-7,13,15-17,24H,8-12H2,1-2H3,(H,21,25)(H,22,26)(H,23,27)/t15-,16-,17-/m0/s1

InChIKey:

DESRATCONZEYFJ-ULQDDVLXSA-N

SMILES:

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

Name:

propan-2-yl 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).