SEQ2FUN

BioLiP

PDB CCD ID: COJ
Number of entries in BioLiP: 1
Chemical formula: C45 H60 N4 O14
InChI: InChI=1S/C45H60N4O14/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57/h18,23-26,40,49H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b27-18-,36-21-,37-22-/t23-,24+,25-,26+,40-,42-,43+,44+,45+/m1/s1
InChIKey: MYMATQFDUQLSCD-ZPZWDRINSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC1=C2N[C](C)([CH]3N=C(C(=C4N=C(C=C5N=C1[C](C)(CC(O)=O)[CH]5CCC(O)=O)C(C)(C)[CH]4CCC(O)=O)C)[C](C)(CCC(O)=O)[CH]3CC(O)=O)[C](C)(CC(O)=O)[CH]2CCC(O)=O
OpenEye OEToolkits 1.5.0C/C/1=C/2\[C@H]([C@]([C@@](N2)([C@H]3[C@@H]([C@@](C(=N3)/C(=C\4/[C@@H](C(C(=N4)\C=C/5\[C@H]([C@](C1=N5)(C)CC(=O)O)CCC(=O)O)(C)C)CCC(=O)O)/C)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O
CACTVS 3.341C\C1=C/2N[C@@](C)([C@@H]3N=C(/C(=C/4N=C(\C=C5/N=C1[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)C(C)(C)[C@H]/4CCC(O)=O)C)[C@](C)(CCC(O)=O)[C@H]3CC(O)=O)[C@@](C)(CC(O)=O)[C@@H]/2CCC(O)=O
OpenEye OEToolkits 1.5.0CC1=C2C(C(C(N2)(C3C(C(C(=N3)C(=C4C(C(C(=N4)C=C5C(C(C1=N5)(C)CC(=O)O)CCC(=O)O)(C)C)CCC(=O)O)C)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O
Name:HYDROGENOBYRINIC ACID
ZINC: ZINC000263620777
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).