BioLiP

PDB

BioLiP

PDB CCD ID:

C4A

Number of entries in BioLiP:

Chemical formula:

C28 H33 N5 O5

InChI:

InChI=1S/C28H33N5O5/c1-2-37-28(36)31-23(9-5-6-14-29)25(34)26-32-24(38-33-26)15-18-10-12-19(13-11-18)27(35)30-22-16-20-7-3-4-8-21(20)17-22/h3-4,7-8,10-13,22-23H,2,5-6,9,14-17,29H2,1H3,(H,30,35)(H,31,36)/t23-/m0/s1

InChIKey:

PWHBUXLKTXHYAP-QHCPKHFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCOC(=O)N[C@@H](CCCCN)C(=O)c1nc(on1)Cc2ccc(cc2)C(=O)NC3Cc4ccccc4C3
ACDLabs 10.04	O=C(c1nc(on1)Cc4ccc(C(=O)NC3Cc2ccccc2C3)cc4)C(NC(=O)OCC)CCCCN
OpenEye OEToolkits 1.5.0	CCOC(=O)NC(CCCCN)C(=O)c1nc(on1)Cc2ccc(cc2)C(=O)NC3Cc4ccccc4C3
CACTVS 3.341	CCOC(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(cc2)C(=O)NC3Cc4ccccc4C3)n1
CACTVS 3.341	CCOC(=O)N[CH](CCCCN)C(=O)c1noc(Cc2ccc(cc2)C(=O)NC3Cc4ccccc4C3)n1

Name:

ETHYL {(1S)-5-AMINO-1-[(5-{4-[(2,3-DIHYDRO-1H-INDEN-2-YLAMINO)CARBONYL]BENZYL}-1,2,4-OXADIAZOL-3-YL)CARBONYL]PENTYL}CARBAMATE

ChEMBL:

CHEMBL214368

ZINC:

ZINC000014955383

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).