SEQ2FUN

BioLiP

PDB CCD ID: GIX
Number of entries in BioLiP: 2
Chemical formula: C34 H32 Ga N4 O4
InChI: InChI=1S/C34H34N4O4.Ga/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+7/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKey: XUFWVOPKBVHDTA-RGGAHWMASA-L
SMILES:
SoftwareSMILES
CACTVS 3.370CC1=C(CCC(O)=O)C2=CC3=[N@@+]4C(=Cc5n6c(C=C7C(=C(C)C8=[N@@+]7[Ga+3]46[N@@]2C1=C8)C=C)c(C)c5C=C)C(=C3CCC(O)=O)C
OpenEye OEToolkits 1.7.2Cc1c2cc3[n+]4c(cc5c(c(c6n5[Ga+3]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C=C)C)C(=C3C)C=C
CACTVS 3.370CC1=C(CCC(O)=O)C2=CC3=[N+]4C(=Cc5n6c(C=C7C(=C(C)C8=[N+]7[Ga+3]46[N]2C1=C8)C=C)c(C)c5C=C)C(=C3CCC(O)=O)C
Name:PROTOPORPHYRIN IX CONTAINING GA
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).