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BioLiP

PDB CCD ID: UYC
Number of entries in BioLiP: 1
Chemical formula: C33 H38 N4 O6
InChI: InChI=1S/C33H38N4O6/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/h7,13-15,19,34H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7-,26-13-,27-14-,29-15-/t19-/m1/s1
InChIKey: XAVVMXGLKJSJDU-NSNBCYBJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC1=C(C(=Cc2c(c(c([nH]2)C=C3C(=C(C(=N3)C=C4C(=CC)C(C(=O)N4)C)C)CCC(=O)O)CCC(=O)O)C)NC1=O)C
CACTVS 3.385CCC1=C(C)C(NC1=O)=Cc2[nH]c(C=C3N=C(C=C4NC(=O)[CH](C)C4=CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C
OpenEye OEToolkits 2.0.7CCC1=C(/C(=C/c2c(c(c([nH]2)/C=C\3/C(=C(C(=N3)/C=C\4/C(=CC)[C@H](C(=O)N4)C)C)CCC(=O)O)CCC(=O)O)C)/NC1=O)C
CACTVS 3.385CCC1=C(C)C(/NC1=O)=C/c2[nH]c(\C=C3/N=C(\C=C\4NC(=O)[C@H](C)C\4=C/C)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C
Name:3-[2-[(~{Z})-[5-[(~{Z})-[(4~{R})-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(~{Z})-(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
ZINC: ZINC000064622185
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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