SEQ2FUN

BioLiP

PDB CCD ID: GJ3
Number of entries in BioLiP: 1
Chemical formula: C32 H49 N5 O7
InChI: InChI=1S/C32H49N5O7/c1-21(44-32(3,4)5)27(35-31(42)43-20-24-14-10-7-11-15-24)30(41)34-26(18-23-12-8-6-9-13-23)29(40)36-37(22(2)38)19-25-16-17-33-28(25)39/h7,10-11,14-15,21,23,25-27H,6,8-9,12-13,16-20H2,1-5H3,(H,33,39)(H,34,41)(H,35,42)(H,36,40)/t21-,25+,26+,27+/m1/s1
InChIKey: LQGMWKMFHKDJKF-FBZFJNBBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C(C(=O)NC(CC1CCCCC1)C(=O)NN(CC2CCNC2=O)C(=O)C)NC(=O)OCc3ccccc3)OC(C)(C)C
ACDLabs 12.01CC(C)(C)OC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC1CCCCC1)C(=O)NN(CC1CCNC1=O)C(C)=O
CACTVS 3.385C[CH](OC(C)(C)C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CC2CCCCC2)C(=O)NN(C[CH]3CCNC3=O)C(C)=O
CACTVS 3.385C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC2CCCCC2)C(=O)NN(C[C@@H]3CCNC3=O)C(C)=O
OpenEye OEToolkits 2.0.7C[C@H]([C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)NN(C[C@@H]2CCNC2=O)C(=O)C)NC(=O)OCc3ccccc3)OC(C)(C)C
Name:benzyl [(2S,3R)-1-{[(2S)-1-(2-acetyl-2-{[(3S)-2-oxopyrrolidin-3-yl]methyl}hydrazinyl)-3-cyclohexyl-1-oxopropan-2-yl]amino}-3-tert-butoxy-1-oxobutan-2-yl]carbamate (non-preferred name)
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).