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BioLiP

PDB CCD ID: B4C
Number of entries in BioLiP: 1
Chemical formula: C37 H48 N6 O6
InChI: InChI=1S/C37H48N6O6/c38-23-11-9-18-29(33(44)36-42-28-17-7-8-20-32(28)49-36)40-35(46)31(22-21-26-13-3-1-4-14-26)41-34(45)30(19-10-12-24-39)43-37(47)48-25-27-15-5-2-6-16-27/h1-8,13-17,20,29-31,33,44H,9-12,18-19,21-25,38-39H2,(H,40,46)(H,41,45)(H,43,47)/t29-,30-,31-,33-/m0/s1
InChIKey: HJDPWVALYXRQIB-QUUJSONZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341NCCCC[CH](NC(=O)[CH](CCc1ccccc1)NC(=O)[CH](CCCCN)NC(=O)OCc2ccccc2)[CH](O)c3oc4ccccc4n3
CACTVS 3.341NCCCC[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)OCc2ccccc2)[C@H](O)c3oc4ccccc4n3
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCC(C(=O)NC(CCCCN)C(c2nc3ccccc3o2)O)NC(=O)C(CCCCN)NC(=O)OCc4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC[C@@H](C(=O)N[C@@H](CCCCN)[C@@H](c2nc3ccccc3o2)O)NC(=O)[C@H](CCCCN)NC(=O)OCc4ccccc4
ACDLabs 10.04O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(CCCCN)C(O)c2nc3ccccc3o2)CCc4ccccc4)CCCCN
Name:benzyl [(1S)-5-amino-1-{[(1S)-1-({(1S)-5-amino-1-[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]pentyl}carbamoyl)-3-phenylpropyl]carbamoyl}pentyl]carbamate
ZINC: ZINC000058631997
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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