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BioLiP

PDB CCD ID: 08X
Number of entries in BioLiP: 0
Chemical formula: C38 H49 N9 O7
InChI: InChI=1S/C38H49N9O7/c39-34(50)27-18-20-43-35(51)28(15-8-19-42-36(52)31-24-40-21-22-41-31)46-38(54)30(23-26-11-5-2-6-12-26)47-37(53)29(45-33(49)17-16-32(48)44-27)14-7-13-25-9-3-1-4-10-25/h1,3-4,7,9-10,13,16-17,21-22,24,26-30H,2,5-6,8,11-12,14-15,18-20,23H2,(H2,39,50)(H,42,52)(H,43,51)(H,44,48)(H,45,49)(H,46,54)(H,47,53)/b13-7+,17-16-/t27-,28-,29-,30-/m0/s1
InChIKey: WWKVFSPICQNZHM-ILFUNVDESA-N
SMILES:
SoftwareSMILES
CACTVS 3.370NC(=O)[CH]1CCNC(=O)[CH](CCCNC(=O)c2cnccn2)NC(=O)[CH](CC3CCCCC3)NC(=O)[CH](CC=Cc4ccccc4)NC(=O)C=CC(=O)N1
CACTVS 3.370NC(=O)[C@@H]1CCNC(=O)[C@H](CCCNC(=O)c2cnccn2)NC(=O)[C@H](CC3CCCCC3)NC(=O)[C@H](C\C=C\c4ccccc4)NC(=O)\C=C/C(=O)N1
OpenEye OEToolkits 1.7.6c1ccc(cc1)C=CC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC[C@H](NC(=O)/C=C\C(=O)N2)C(=O)N)CCCNC(=O)c3cnccn3)CC4CCCCC4
OpenEye OEToolkits 1.7.6c1ccc(cc1)C=CCC2C(=O)NC(C(=O)NC(C(=O)NCCC(NC(=O)C=CC(=O)N2)C(=O)N)CCCNC(=O)c3cnccn3)CC4CCCCC4
ACDLabs 12.01O=C1NC(C(=O)NC(C(=O)NCCC(C(=O)N)NC(=O)C=CC(=O)NC1C\C=C\c2ccccc2)CCCNC(=O)c3nccnc3)CC4CCCCC4
Name:(2S,5S,8S,13S,16Z)-5-(cyclohexylmethyl)-3,6,9,15,18-pentaoxo-2-(3-phenylprop-2-en-1-yl)-8-{3-[(pyrazin-2-ylcarbonyl)amino]propyl}-1,4,7,10,14-pentaazacyclooctadec-16-ene-13-carboxamide
ZINC: ZINC000098207781
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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