BioLiP

PDB

BioLiP

PDB CCD ID:

0DY

Number of entries in BioLiP:

Chemical formula:

C18 H27 N5 O5

InChI:

InChI=1S/C18H27N5O5/c1-10(2)6-13(17(26)23-28)16(25)22-14(8-15(20)24)18(27)21-9-11-4-3-5-12(19)7-11/h3-5,7,10,13-14,28H,6,8-9,19H2,1-2H3,(H2,20,24)(H,21,27)(H,22,25)(H,23,26)/t13-,14-/m0/s1

InChIKey:

LYVDOPZAZLWTSE-KBPBESRZSA-N

SMILES:

Software	SMILES
CACTVS 3.352	CC(C)C[C@@H](C(=O)NO)C(=O)N[C@H](CC(N)=O)C(=O)NCc1cccc(N)c1
CACTVS 3.352	CC(C)C[CH](C(=O)NO)C(=O)N[CH](CC(N)=O)C(=O)NCc1cccc(N)c1
ACDLabs 10.04	O=C(NO)C(C(=O)NC(C(=O)NCc1cc(N)ccc1)CC(=O)N)CC(C)C

Name:

N~1~-(3-aminobenzyl)-N~2~-[(2R)-2-(hydroxycarbamoyl)-4-methylpentanoyl]-L-aspartamide;
HONH-iBM-Asn-NHBn(m-NH2)

ZINC:

ZINC000013528382

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).