SEQ2FUN

BioLiP

PDB CCD ID: A1CHD
Number of entries in BioLiP: 2
Chemical formula: C29 H43 N3 O6
InChI: InChI=1S/C29H43N3O6/c1-7-9-11-16-24(33)32-25(19(5)21-14-12-10-13-15-21)28(36)31-23(17-18(3)4)26(34)22(8-2)27(35)30-20(6)29(37)38/h10-16,18-20,22-23,25H,7-9,17H2,1-6H3,(H,30,35)(H,31,36)(H,32,33)(H,37,38)/b16-11-/t19-,20-,22+,23-,25-/m0/s1
InChIKey: RLZOIFMWYUSYDW-GSIIADGDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CCCC=CC(=O)NC(C(C)c1ccccc1)C(=O)NC(CC(C)C)C(=O)C(CC)C(=O)NC(C)C(=O)O
ACDLabs 14.52O=C(O)C(C)NC(=O)C(CC)C(=O)C(CC(C)C)NC(=O)C(NC(=O)/C=C\CCC)C(C)c1ccccc1
CACTVS 3.385CCC\C=C/C(=O)N[C@@H]([C@@H](C)c1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@H](CC)C(=O)N[C@@H](C)C(O)=O
OpenEye OEToolkits 3.1.0.0CCC/C=C\C(=O)N[C@@H]([C@@H](C)c1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@H](CC)C(=O)N[C@@H](C)C(=O)O
CACTVS 3.385CCCC=CC(=O)N[CH]([CH](C)c1ccccc1)C(=O)N[CH](CC(C)C)C(=O)[CH](CC)C(=O)N[CH](C)C(O)=O
Name:N-[(2R,4S)-2-ethyl-4-({(betaS)-N-[(2Z)-hex-2-enoyl]-beta-methyl-L-phenylalanyl}amino)-6-methyl-3-oxoheptanoyl]-L-alanine
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).