SEQ2FUN

BioLiP

PDB CCD ID: A1IFT
Number of entries in BioLiP: 1
Chemical formula: C45 H62 N6 O12
InChI: InChI=1S/C45H62N6O12/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61/h18,23-26,40,48H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b27-18-,36-21-,39-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1
InChIKey: ZGGWTIPDUOTHRA-NREUJTCUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C\C1=C2\N\C(=C/C3=NC(=C(C)\C4=N[C@H]([C@H](CC(O)=O)[C@@]4(C)CCC(O)=O)[C@]5(C)N=C1[C@@H](CCC(O)=O)[C@]5(C)CC(N)=O)/[C@@H](CCC(O)=O)C3(C)C)[C@@H](CCC(O)=O)[C@]2(C)CC(N)=O
OpenEye OEToolkits 2.0.7CC1=C2C(C(C(=N2)C=C3C(C(C(=C(C4=NC(C5C(C(C1=N5)(C)CCC(=O)O)CC(=O)O)(C(C4CCC(=O)O)(C)CC(=O)N)C)C)N3)(C)CC(=O)N)CCC(=O)O)(C)C)CCC(=O)O
OpenEye OEToolkits 2.0.7C/C/1=C/2\[C@@]([C@@H](/C(=C/C3=N/C(=C(\C4=N[C@H]([C@@H]([C@@]4(C)CCC(=O)O)CC(=O)O)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)O)(C)CC(=O)N)C)/C)/[C@H](C3(C)C)CCC(=O)O)/N2)CCC(=O)O)(C)CC(=O)N
CACTVS 3.385CC1=C2NC(=CC3=NC(=C(C)C4=N[CH]([CH](CC(O)=O)[C]4(C)CCC(O)=O)[C]5(C)N=C1[CH](CCC(O)=O)[C]5(C)CC(N)=O)[CH](CCC(O)=O)C3(C)C)[CH](CCC(O)=O)[C]2(C)CC(N)=O
Name:Hydrogenobyrinic acid a,c-diamide;
3-[(1~{R},2~{S},3~{S},5~{Z},7~{S},8~{S},9~{Z},13~{S},14~{Z},17~{R},18~{R},19~{R})-2,7-bis(2-azanyl-2-oxidanylidene-ethyl)-18-(2-hydroxy-2-oxoethyl)-3,13,17-tris(3-hydroxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoic 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).