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BioLiP Library

PDB CCD ID: O8P
Number of entries in BioLiP: 0
Chemical formula: C34 H40 Br N5 O9
InChI: InChI=1S/C34H40BrN5O9/c1-20-6-4-11-37-29(43)9-8-21(2)31(22(3)18-48-34(46)38-23-10-12-36-28(35)15-23)49-33(45)27-7-5-13-40(27)32(44)26-19-47-30(39-26)17-25(42)16-24(41)14-20/h4,6,8-10,12,14-15,19,21-22,24,27,31,41H,5,7,11,13,16-18H2,1-3H3,(H,37,43)(H,36,38,46)/b6-4+,9-8+,20-14+/t21-,22-,24-,27-,31+/m1/s1
InChIKey: DVPGDVCEDLKOOR-IUBPLUFBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H](COC(=O)Nc1ccnc(Br)c1)[C@H]2OC(=O)[C@H]3CCCN3C(=O)c4coc(CC(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H]2C)n4
OpenEye OEToolkits 2.0.7C[C@@H]1/C=C/C(=O)NC/C=C/C(=C/[C@H](CC(=O)Cc2nc(co2)C(=O)N3CCC[C@@H]3C(=O)O[C@@H]1[C@H](C)COC(=O)Nc4ccnc(c4)Br)O)/C
CACTVS 3.385C[CH](COC(=O)Nc1ccnc(Br)c1)[CH]2OC(=O)[CH]3CCCN3C(=O)c4coc(CC(=O)C[CH](O)C=C(C)C=CCNC(=O)C=C[CH]2C)n4
ACDLabs 12.01C3(CC(Cc1nc(co1)C(N4C(C(=O)OC(C(COC(Nc2cc(Br)ncc2)=O)C)C(C=CC(NCC=CC(=C3)C)=O)C)CCC4)=O)=O)O
OpenEye OEToolkits 2.0.7CC1C=CC(=O)NCC=CC(=CC(CC(=O)Cc2nc(co2)C(=O)N3CCCC3C(=O)OC1C(C)COC(=O)Nc4ccnc(c4)Br)O)C
Name:(2R)-2-[(3S,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-1,7,16,22-tetraoxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl (2-bromopyridin-4-yl)carbamate
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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