SEQ2FUN

BioLiP

PDB CCD ID: E4J
Number of entries in BioLiP: 3
Chemical formula: C28 H42 N4 O4
InChI: InChI=1S/C28H42N4O4/c1-5-7-14-29-25-18-22(19-26(32-25)36-4)28(35)31-23(17-21-12-10-9-11-13-21)24(33)16-20(3)27(34)30-15-8-6-2/h9-13,18-20,23-24,33H,5-8,14-17H2,1-4H3,(H,29,32)(H,30,34)(H,31,35)/t20-,23+,24+/m1/s1
InChIKey: XXAQWIHKXZOYLW-QDSKXPNFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCNc1cc(cc(n1)OC)C(=O)N[C@@H](Cc2ccccc2)[C@H](C[C@@H](C)C(=O)NCCCC)O
CACTVS 3.385CCCCNC(=O)[CH](C)C[CH](O)[CH](Cc1ccccc1)NC(=O)c2cc(NCCCC)nc(OC)c2
OpenEye OEToolkits 2.0.6CCCCNc1cc(cc(n1)OC)C(=O)NC(Cc2ccccc2)C(CC(C)C(=O)NCCCC)O
ACDLabs 12.01C(Cc1ccccc1)(NC(c2cc(NCCCC)nc(c2)OC)=O)C(O)CC(C(NCCCC)=O)C
CACTVS 3.385CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c2cc(NCCCC)nc(OC)c2
Name:2-(butylamino)-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-6-methoxypyridine-4-carboxamide
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).