SEQ2FUN

BioLiP

PDB CCD ID: F0L
Number of entries in BioLiP: 2
Chemical formula: C42 H44 N4 Ni O16
InChI: InChI=1S/C42H46N4O16.Ni/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H10,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+4/p-2/t23-,24-,41+,42+;/m1./s1
InChIKey: MENOACMQLVBAQR-QIISWYHFSA-L
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@]1([C@@H](C2=[N]3C1=Cc4c(c(c5n4[Ni+2]36[N]7=C(C=C8N6C(=C2)[C@@]([C@@H]8CCC(=O)O)(C)CC(=O)O)C(=C(C7=C5)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O
CACTVS 3.385C[C]1(CC(O)=O)[CH](CCC(O)=O)C2=NC1=Cc3n4[Ni++][N]5C(=CC6=NC(=Cc4c(CCC(O)=O)c3CC(O)=O)C(=C6CC(O)=O)CCC(O)=O)[CH](CCC(O)=O)[C](C)(CC(O)=O)C5=C2
OpenEye OEToolkits 2.0.7CC1(C(C2=[N]3C1=Cc4c(c(c5n4[Ni+2]36[N]7=C(C=C8N6C(=C2)C(C8CCC(=O)O)(C)CC(=O)O)C(=C(C7=C5)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O
CACTVS 3.385C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=NC1=Cc3n4[Ni++][N@]5C(=CC6=NC(=Cc4c(CCC(O)=O)c3CC(O)=O)C(=C6CC(O)=O)CCC(O)=O)[C@@H](CCC(O)=O)[C@](C)(CC(O)=O)C5=C2
Name:nickel-sirohydrochlorin
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).