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BioLiP

PDB CCD ID: 9ZK
Number of entries in BioLiP: 36
Chemical formula: C38 H51 N5 O6
InChI: InChI=1S/C38H51N5O6/c1-24-10-9-11-26(3)49-35(45)22-33(27-15-17-29(44)18-16-27)42-37(47)34(21-28-23-40-31-13-6-5-12-30(28)31)43(4)38(48)32(14-7-8-19-39)41-36(46)25(2)20-24/h5-6,10,12-13,15-18,23,25-26,32-34,40,44H,7-9,11,14,19-22,39H2,1-4H3,(H,41,46)(H,42,47)/b24-10+/t25-,26-,32-,33+,34+/m0/s1
InChIKey: RQHFNHYDHSLEGQ-BKFNPDDGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1CCC=C(CC(C(=O)NC(C(=O)N(C(C(=O)NC(CC(=O)O1)c2ccc(cc2)O)Cc3c[nH]c4c3cccc4)C)CCCCN)C)C
CACTVS 3.385C[CH]1CCC=C(C)C[CH](C)C(=O)N[CH](CCCCN)C(=O)N(C)[CH](Cc2c[nH]c3ccccc23)C(=O)N[CH](CC(=O)O1)c4ccc(O)cc4
CACTVS 3.385C[C@H]1CC/C=C(C)/C[C@H](C)C(=O)N[C@@H](CCCCN)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CC(=O)O1)c4ccc(O)cc4
OpenEye OEToolkits 2.0.6C[C@H]1CC/C=C(/C[C@@H](C(=O)N[C@H](C(=O)N([C@@H](C(=O)N[C@H](CC(=O)O1)c2ccc(cc2)O)Cc3c[nH]c4c3cccc4)C)CCCCN)C)\C
Name:(4~{R},7~{R},10~{S},13~{S},15~{E},19~{S})-10-(4-azanylbutyl)-4-(4-hydroxyphenyl)-7-(1~{H}-indol-3-ylmethyl)-8,13,15,19-tetramethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
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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