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BioLiP Library

PDB CCD ID: NHN
Number of entries in BioLiP: 1
Chemical formula: C42 H56 N6 O9
InChI: InChI=1S/C42H56N6O9/c1-4-12-32(38(51)40(53)43-25-35(50)46-36(41(54)47(2)3)28-14-7-5-8-15-28)44-39(52)33-24-31-26-48(33)42(55)37(29-16-9-6-10-17-29)45-34(49)20-19-27-13-11-18-30(23-27)56-21-22-57-31/h5,7-8,11,13-15,18,23,29,31-33,36-37H,4,6,9-10,12,16-17,19-22,24-26H2,1-3H3,(H,43,53)(H,44,52)(H,45,49)(H,46,50)/t31-,32+,33+,36+,37+/m1/s1
InChIKey: RJPSYFVTRHPRGV-HVHRWFTHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCC[C@@H](C(=O)C(=O)NCC(=O)N[C@@H](c1ccccc1)C(=O)N(C)C)NC(=O)[C@@H]2CC3CN2C(=O)[C@@H](NC(=O)CCc4cccc(c4)OCCO3)C5CCCCC5
CACTVS 3.341CCC[CH](NC(=O)[CH]1C[CH]2CN1C(=O)[CH](NC(=O)CCc3cccc(OCCO2)c3)C4CCCCC4)C(=O)C(=O)NCC(=O)N[CH](C(=O)N(C)C)c5ccccc5
OpenEye OEToolkits 1.5.0CCCC(C(=O)C(=O)NCC(=O)NC(c1ccccc1)C(=O)N(C)C)NC(=O)C2CC3CN2C(=O)C(NC(=O)CCc4cccc(c4)OCCO3)C5CCCCC5
ACDLabs 10.04O=C(N(C)C)C(c1ccccc1)NC(=O)CNC(=O)C(=O)C(NC(=O)C2N3C(=O)C(NC(=O)CCc4cccc(OCCOC(C2)C3)c4)C5CCCCC5)CCC
CACTVS 3.341CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)CCc3cccc(OCCO2)c3)C4CCCCC4)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c5ccccc5
Name:
ZINC: ZINC000095606912
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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