BioLiP

PDB

BioLiP

PDB CCD ID:

84C

Number of entries in BioLiP:

Chemical formula:

C25 H42 N4 O6

InChI:

InChI=1S/C25H42N4O6/c1-14(2)19(28-24(34)35-25(3,4)5)23(33)29-12-16-7-6-8-18(16)20(29)22(32)27-17(13-30)11-15-9-10-26-21(15)31/h14-20,30H,6-13H2,1-5H3,(H,26,31)(H,27,32)(H,28,34)/t15-,16-,17-,18-,19-,20-/m0/s1

InChIKey:

MFQBHMWPFDDNFU-RABCQHRBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)[C@@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)CO)NC(=O)OC(C)(C)C
CACTVS 3.385	CC(C)[CH](NC(=O)OC(C)(C)C)C(=O)N1C[CH]2CCC[CH]2[CH]1C(=O)N[CH](CO)C[CH]3CCNC3=O
OpenEye OEToolkits 2.0.7	CC(C)C(C(=O)N1CC2CCCC2C1C(=O)NC(CC3CCNC3=O)CO)NC(=O)OC(C)(C)C
CACTVS 3.385	CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)N[C@H](CO)C[C@@H]3CCNC3=O

Name:

tert-butyl-N-[(2S)-1-[(3S,3aS,6aR)-3-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxidanylidene-butan-2-yl]carbamate;
tert-butyl N-[(2S)-1-[(3S,3aS,6aR)-3-[[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxidanylidene-butan-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).