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BioLiP Library

PDB CCD ID: HDE
Number of entries in BioLiP: 40
Chemical formula: C34 H38 Fe N4 O5
InChI: InChI=1S/C34H38N4O5.Fe/c1-7-20-17(3)23-13-27-21(8-2)18(4)25(37-27)15-29-33(6,42)34(12-11-32(41)43-34)30(38-29)16-28-22(9-10-31(39)40)19(5)24(36-28)14-26(20)35-23;/h15-16,42H,7-14H2,1-6H3,(H,39,40);/q-4;+4/b29-15-,30-16-;/t33-,34+;/m0./s1
InChIKey: SQSYUADQFVTXKU-CAMYIWQSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCc1c(c2n3c1Cc4c(c(c5n4[Fe]36n7c(c(c(c7C=C8N6C(=C5)[C@@]9([C@@]8(C)O)CCC(=O)O9)C)CC)C2)CCC(=O)O)C)C
CACTVS 3.370CCc1c(C)c2Cc3n4c(C=C5[N@]6C(=Cc7n8c(Cc1n2[Fe@@]468)c(C)c7CCC(O)=O)[C@]9(CCC(=O)O9)[C@@]5(C)O)c(C)c3CC
CACTVS 3.370CCc1c(C)c2Cc3n4c(C=C5[N]6C(=Cc7n8c(Cc1n2[Fe]468)c(C)c7CCC(O)=O)[C]9(CCC(=O)O9)[C]5(C)O)c(C)c3CC
ACDLabs 12.01O=C(O)CCc9c(c4n6c9C=C8N5C(=Cc1c(c(c3n1[Fe]56n2c(c(c(c2C3)C)CC)C4)CC)C)C(O)(C)C87OC(=O)CC7)C
OpenEye OEToolkits 1.7.0CCc1c(c2n3c1Cc4c(c(c5n4[Fe]36n7c(c(c(c7C=C8N6C(=C5)C9(C8(C)O)CCC(=O)O9)C)CC)C2)CCC(=O)O)C)C
Name:CIS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE 17R, 18S
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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