BioLiP

PDB

BioLiP

PDB CCD ID:

JAI

Number of entries in BioLiP:

Chemical formula:

C18 H29 N O4

InChI:

InChI=1S/C18H29NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/b7-6-/t12-,13+,14+,17-/m0/s1

InChIKey:

IBZYPBGPOGJMBF-QRHMYKSGSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(NC(C(=O)O)C(C)CC)CC1CCC(=O)C1C\C=C/CC
OpenEye OEToolkits 1.7.6	CCC=CCC1C(CCC1=O)CC(=O)NC(C(C)CC)C(=O)O
CACTVS 3.370	CC\C=C/C[C@@H]1[C@H](CCC1=O)CC(=O)N[C@@H]([C@@H](C)CC)C(O)=O
CACTVS 3.370	CCC=CC[CH]1[CH](CCC1=O)CC(=O)N[CH]([CH](C)CC)C(O)=O
OpenEye OEToolkits 1.7.6	CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)O

Name:

N-({(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetyl)-L-isoleucine

ZINC:

ZINC000033922584

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).