BioLiP

PDB

BioLiP

PDB CCD ID:

CT1

Number of entries in BioLiP:

Chemical formula:

C18 H27 N O3

InChI:

InChI=1S/C18H27NO3/c1-4-5-11-16(13-20)19-18(21)22-17(14(2)3)12-15-9-7-6-8-10-15/h6-10,13-14,16-17H,4-5,11-12H2,1-3H3,(H,19,21)/t16-,17+/m0/s1

InChIKey:

ZLZXUNHJWVLGTE-DLBZAZTESA-N

SMILES:

Software	SMILES
CACTVS 3.341	CCCC[CH](NC(=O)O[CH](Cc1ccccc1)C(C)C)C=O
ACDLabs 10.04	O=CC(NC(=O)OC(Cc1ccccc1)C(C)C)CCCC
OpenEye OEToolkits 1.5.0	CCCCC(C=O)NC(=O)OC(Cc1ccccc1)C(C)C
OpenEye OEToolkits 1.5.0	CCCC[C@@H](C=O)NC(=O)O[C@H](Cc1ccccc1)C(C)C
CACTVS 3.341	CCCC[C@H](NC(=O)O[C@H](Cc1ccccc1)C(C)C)C=O

Name:

(1R)-2-METHYL-1-(PHENYLMETHYL)PROPYL[(1S)-1-FORMYLPENTYL]CARBAMATE

ChEMBL:

CHEMBL113948

DrugBank:

DB07592

ZINC:

ZINC000027083677

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).