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BioLiP

PDB CCD ID: 5L5
Number of entries in BioLiP: 1
Chemical formula: C35 H43 Cl N2 O8
InChI: InChI=1S/C35H43ClN2O8/c1-8-9-10-11-15-31(40)45-29-20-30(39)38(5)25-17-23(18-28(43-7)32(25)36)16-21(2)13-12-14-26(42-6)24-19-27(44-34(41)37-24)22(3)33-35(29,4)46-33/h1,12-14,17-18,22,26-27,29,33H,9-11,15-16,19-20H2,2-7H3/b14-12+,21-13+/t22-,26-,27+,29+,33+,35+/m1/s1
InChIKey: CKZKHMVTTDYJIC-QMHWAGHOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)CCCCC#C)[C@]3(C)O[C@H]3[C@H](C)[C@@H]4CC1=NC(=O)O4
ACDLabs 12.01C#CCCCCC(=O)OC1CC(=O)N(C)c2cc(CC(C)=CC=CC(OC)C=3CC(OC(=O)N=3)C(C)C3OC13C)cc(OC)c2Cl
OpenEye OEToolkits 2.0.7CC1C2CC(=NC(=O)O2)C(C=CC=C(Cc3cc(c(c(c3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)CCCCC#C)C)C)OC
OpenEye OEToolkits 2.0.7C[C@@H]1[C@@H]2CC(=NC(=O)O2)[C@@H](/C=C/C=C(/Cc3cc(c(c(c3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)CCCCC#C)C)\C)OC
CACTVS 3.385CO[CH]1C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[CH](OC(=O)CCCCC#C)[C]3(C)O[CH]3[CH](C)[CH]4CC1=NC(=O)O4
Name:(1S,2R,3S,5S,6S,16E,18E,20R)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18,21-hexaen-6-yl hept-6-ynoate
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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