SEQ2FUN

BioLiP

PDB CCD ID: IWQ
Number of entries in BioLiP: 1
Chemical formula: C32 H35 N9 O8
InChI: InChI=1S/C32H35N9O8/c33-31-40-26-25(29(45)41-31)35-16-23(38-26)27(43)36-17-24(42)37-22(15-19-9-3-1-4-10-19)28(44)39-21(30(46)47)13-7-8-14-34-32(48)49-18-20-11-5-2-6-12-20/h1-6,9-12,16,21-22H,7-8,13-15,17-18H2,(H,34,48)(H,36,43)(H,37,42)(H,39,44)(H,46,47)(H3,33,38,40,41,45)/t21-,22-/m0/s1
InChIKey: FVYSJCKPWXGJBU-VXKWHMMOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC1=Nc2nc(cnc2C(=O)N1)C(=O)NCC(=O)N[CH](Cc3ccccc3)C(=O)N[CH](CCCCNC(=O)OCc4ccccc4)C(O)=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@@H](C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)O)NC(=O)CNC(=O)c3cnc4c(n3)N=C(NC4=O)N
CACTVS 3.385NC1=Nc2nc(cnc2C(=O)N1)C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCCNC(=O)OCc4ccccc4)C(O)=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)O)NC(=O)CNC(=O)c3cnc4c(n3)N=C(NC4=O)N
Name:(2S)-2-[[(2S)-2-[2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
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).