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BioLiP

PDB CCD ID: 0DY
Number of entries in BioLiP: 1
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:
SoftwareSMILES
CACTVS 3.352CC(C)C[C@@H](C(=O)NO)C(=O)N[C@H](CC(N)=O)C(=O)NCc1cccc(N)c1
CACTVS 3.352CC(C)C[CH](C(=O)NO)C(=O)N[CH](CC(N)=O)C(=O)NCc1cccc(N)c1
ACDLabs 10.04O=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, Peter L 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).
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