BioLiP

PDB

BioLiP

PDB CCD ID:

0HW

Number of entries in BioLiP:

Chemical formula:

C17 H26 N2 O7

InChI:

InChI=1S/C17H26N2O7/c1-4-9(3)11(15(21)19-8-6-7-10(19)16(22)23)18-14(20)12-13(26-12)17(24)25-5-2/h9-13H,4-8H2,1-3H3,(H,18,20)(H,22,23)/t9-,10-,11-,12+,13+/m0/s1

InChIKey:

RFNNDNGXWCBNGK-JZRPKSSGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CCC(C)C(C(=O)N1CCCC1C(=O)O)NC(=O)C2C(O2)C(=O)OCC
OpenEye OEToolkits 1.7.0	CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H]2[C@@H](O2)C(=O)OCC
ACDLabs 10.04	O=C(NC(C(=O)N1C(C(=O)O)CCC1)C(C)CC)C2OC2C(=O)OCC
CACTVS 3.352	CCOC(=O)[CH]1O[CH]1C(=O)N[CH]([CH](C)CC)C(=O)N2CCC[CH]2C(O)=O
CACTVS 3.352	CCOC(=O)[C@@H]1O[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(O)=O

Name:

N-[(3S)-4-ethoxy-3-hydroxy-4-oxobutanoyl]-L-isoleucyl-L-proline;
CA030

ZINC:

ZINC000096347610

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).