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BioLiP

PDB CCD ID: KP9
Number of entries in BioLiP: 20
Chemical formula: C33 H36 N4 O6
InChI: InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8-9,11,14-15,26,35H,2,7,10,12-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b11-9+,27-14-,28-15-/t26-/m1/s1
InChIKey: DWOKJMXOEBXRPB-ZHKKBVGESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC\1=C(C(=O)N/C1=C\c2c(c(c([nH]2)/C=C\3/C(=C(C(=N3)C[C@@H]4C(=C(C(=O)N4)C=C)C)C)/C=C/C(=O)O)CCC(=O)O)C)C
OpenEye OEToolkits 2.0.7CCC1=C(C(=O)NC1=Cc2c(c(c([nH]2)C=C3C(=C(C(=N3)CC4C(=C(C(=O)N4)C=C)C)C)C=CC(=O)O)CCC(=O)O)C)C
ACDLabs 12.01O=C(O)CCc1c(C)c(/C=C2\NC(=O)C(C)=C2CC)[NH]c1/C=C1\N=C(CC2NC(=O)C(C=C)=C2C)C(C)=C1/C=C/C(=O)O
CACTVS 3.385CCC1=C(C)C(=O)NC1=Cc2[nH]c(C=C3N=C(C[CH]4NC(=O)C(=C4C)C=C)C(=C3C=CC(O)=O)C)c(CCC(O)=O)c2C
CACTVS 3.385CCC/1=C(C)C(=O)NC/1=C/c2[nH]c(/C=C/3N=C(C[C@H]4NC(=O)C(=C4C)C=C)C(=C/3/C=C/C(O)=O)C)c(CCC(O)=O)c2C
Name:Bilin 618 (single linked);
(1R,4S,5R)-3-(BENZO[B]THIOPHEN-2-YL)METHOXY-1,4,5-TRIHYDROXY-2-(THIEN-2-YL)METHYLCYCLOHEX-2-EN-1-CARBOXYLATE
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).
  • 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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