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BioLiP

PDB CCD ID: VG4
Number of entries in BioLiP: 1
Chemical formula: C33 H44 N4 O5
InChI: InChI=1S/C33H44N4O5/c1-3-17-42-28-20-25(19-27(21-28)37-16-10-15-31(37)39)33(41)36-29(18-24-11-6-4-7-12-24)30(38)22-34-23(2)32(40)35-26-13-8-5-9-14-26/h4,6-7,10-12,16,19-21,23,26,29-30,34,38H,3,5,8-9,13-15,17-18,22H2,1-2H3,(H,35,40)(H,36,41)/t23-,29-,30+/m0/s1
InChIKey: OCMGZBXBWVXWRJ-KEPSJGTLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCOc1cc(cc(c1)C(=O)N[CH](Cc2ccccc2)[CH](O)CN[CH](C)C(=O)NC3CCCCC3)N4C=CCC4=O
OpenEye OEToolkits 1.5.0CCCOc1cc(cc(c1)N2C=CCC2=O)C(=O)NC(Cc3ccccc3)C(CNC(C)C(=O)NC4CCCCC4)O
OpenEye OEToolkits 1.5.0CCCOc1cc(cc(c1)N2C=CCC2=O)C(=O)N[C@@H](Cc3ccccc3)[C@@H](CN[C@@H](C)C(=O)NC4CCCCC4)O
CACTVS 3.341CCCOc1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC3CCCCC3)N4C=CCC4=O
ACDLabs 10.04O=C(NC1CCCCC1)C(NCC(O)C(NC(=O)c2cc(OCCC)cc(c2)N3C=CCC3=O)Cc4ccccc4)C
Name:N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(2-oxo-2,3-dihydro-1H-pyrrol-1-yl)-5-propoxybenzamide
ZINC: ZINC000038994181
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)(download the PDF file).
  • 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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