BioLiP

PDB

BioLiP

PDB CCD ID:

ICL

Number of entries in BioLiP:

Chemical formula:

C17 H23 Cl N2 O4

InChI:

InChI=1S/C17H23ClN2O4/c1-10(2)14(20-16(23)24-17(3,4)5)15(22)19-13-8-6-7-12(18)11(13)9-21/h6-10,14H,1-5H3,(H,19,22)(H,20,23)/t14-/m0/s1

InChIKey:

GBHYPZDGTWSQFR-AWEZNQCLSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(Cl)c1C=O
OpenEye OEToolkits 1.5.0	CC(C)[C@@H](C(=O)Nc1cccc(c1C=O)Cl)NC(=O)OC(C)(C)C
CACTVS 3.341	CC(C)[CH](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(Cl)c1C=O
ACDLabs 10.04	O=Cc1c(cccc1Cl)NC(=O)C(NC(=O)OC(C)(C)C)C(C)C
OpenEye OEToolkits 1.5.0	CC(C)C(C(=O)Nc1cccc(c1C=O)Cl)NC(=O)OC(C)(C)C

Name:

[1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER

DrugBank:

DB07956

ZINC:

ZINC000006762808

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).