SEQ2FUN

BioLiP

PDB CCD ID: A1J0C
Number of entries in BioLiP: 0
Chemical formula: C47 H65 N9 O16
InChI: InChI=1S/C47H65N9O16/c57-38(28-53-19-21-54(29-40(60)61)23-25-56(31-42(64)65)26-24-55(22-20-53)30-41(62)63)49-27-33-12-14-34(15-13-33)43(66)50-35(11-6-9-32-7-2-1-3-8-32)44(67)48-18-5-4-10-36(45(68)69)51-47(72)52-37(46(70)71)16-17-39(58)59/h1-3,6-9,12-15,35-37H,4-5,10-11,16-31H2,(H,48,67)(H,49,57)(H,50,66)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,68,69)(H,70,71)(H2,51,52,72)/b9-6+/t35-,36-,37-/m0/s1
InChIKey: KQDHLJZGINFOLD-SJGZIRDESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)C=CCC(C(=O)NCCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O)NC(=O)c2ccc(cc2)CNC(=O)CN3CCN(CCN(CCN(CC3)CC(=O)O)CC(=O)O)CC(=O)O
OpenEye OEToolkits 2.0.7c1ccc(cc1)/C=C/C[C@@H](C(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)c2ccc(cc2)CNC(=O)CN3CCN(CCN(CCN(CC3)CC(=O)O)CC(=O)O)CC(=O)O
CACTVS 3.385OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](C\C=C\c1ccccc1)NC(=O)c2ccc(CNC(=O)CN3CCN(CCN(CCN(CC3)CC(O)=O)CC(O)=O)CC(O)=O)cc2)C(O)=O)C(O)=O
CACTVS 3.385OC(=O)CC[CH](NC(=O)N[CH](CCCCNC(=O)[CH](CC=Cc1ccccc1)NC(=O)c2ccc(CNC(=O)CN3CCN(CCN(CCN(CC3)CC(O)=O)CC(O)=O)CC(O)=O)cc2)C(O)=O)C(O)=O
Name:(((S)-1-carboxy-5-((S,E)-5-phenyl-2-(4-((2-(4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl)acetamido)methyl)benzamido)pent-4-enamido)pentyl)carbamoyl)-L-glutamic 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).