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BioLiP

PDB CCD ID: 1T8
Number of entries in BioLiP: 4
Chemical formula: C41 H54 N6 O6
InChI: InChI=1S/C41H54N6O6/c1-28(2)34-36(48)43-23-8-7-11-29-13-15-30(16-14-29)25-41(52,38(50)44-34)21-10-24-47(46-37(49)35(40(3,4)5)45-39(51)53-6)27-31-17-19-32(20-18-31)33-12-9-22-42-26-33/h7-9,12-20,22,26,28,34-35,52H,10-11,21,23-25,27H2,1-6H3,(H,43,48)(H,44,50)(H,45,51)(H,46,49)/b8-7-/t34-,35+,41+/m0/s1
InChIKey: NKAIBDUEJMTLGH-UGLCWRDGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)N[CH](C(=O)NN(CCC[C]1(O)Cc2ccc(CC=CCNC(=O)[CH](NC1=O)C(C)C)cc2)Cc3ccc(cc3)c4cccnc4)C(C)(C)C
OpenEye OEToolkits 1.7.6CC(C)C1C(=O)NCC=CCc2ccc(cc2)CC(C(=O)N1)(CCCN(Cc3ccc(cc3)c4cccnc4)NC(=O)C(C(C)(C)C)NC(=O)OC)O
OpenEye OEToolkits 1.7.6CC(C)[C@H]1C(=O)NC/C=C\Cc2ccc(cc2)C[C@@](C(=O)N1)(CCCN(Cc3ccc(cc3)c4cccnc4)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O
ACDLabs 12.01O=C(OC)NC(C(=O)NN(Cc2ccc(c1cccnc1)cc2)CCCC4(O)C(=O)NC(C(=O)NCC=CCc3ccc(cc3)C4)C(C)C)C(C)(C)C
CACTVS 3.385COC(=O)N[C@H](C(=O)NN(CCC[C@@]1(O)Cc2ccc(C\C=C/CNC(=O)[C@@H](NC1=O)C(C)C)cc2)Cc3ccc(cc3)c4cccnc4)C(C)(C)C
Name:
ZINC: ZINC000263620796
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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