BioLiP

PDB

BioLiP

PDB CCD ID:

M18

Number of entries in BioLiP:

Chemical formula:

C20 H27 Cl N2 O5

InChI:

InChI=1S/C20H27ClN2O5/c1-20(2,3)28-19(26)22-12-17(24)23-9-5-8-16(23)13-27-18(25)11-14-6-4-7-15(21)10-14/h4,6-7,10,16H,5,8-9,11-13H2,1-3H3,(H,22,26)/t16-/m0/s1

InChIKey:

ONXGIEJBNQLITK-INIZCTEOSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC(C)(C)OC(=O)NCC(=O)N1CCC[C@H]1COC(=O)Cc2cccc(Cl)c2
ACDLabs 10.04	O=C(N1CCCC1COC(=O)Cc2cccc(Cl)c2)CNC(=O)OC(C)(C)C
OpenEye OEToolkits 1.5.0	CC(C)(C)OC(=O)NCC(=O)N1CCC[C@H]1COC(=O)Cc2cccc(c2)Cl
CACTVS 3.341	CC(C)(C)OC(=O)NCC(=O)N1CCC[CH]1COC(=O)Cc2cccc(Cl)c2
OpenEye OEToolkits 1.5.0	CC(C)(C)OC(=O)NCC(=O)N1CCCC1COC(=O)Cc2cccc(c2)Cl

Name:

{(2S)-1-[N-(tert-butoxycarbonyl)glycyl]pyrrolidin-2-yl}methyl (3-chlorophenyl)acetate;
(3-Chloro-Phenyl)-acetic acid (S)-1-(2-tert-butoxycarbonylamino-acetyl)-pyrrolidin-2-ylmethyl ester

DrugBank:

DB08152

ZINC:

ZINC000039188026

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).