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BioLiP

PDB CCD ID: 9MW
Number of entries in BioLiP: 4
Chemical formula: C43 H58 N6 O6
InChI: InChI=1S/C43H58N6O6/c1-9-12-31-13-15-32(16-14-31)28-43(54,40(52)46-36(30(3)4)38(50)45-24-10-2)23-11-27-49(48-39(51)37(42(5,6)7)47-41(53)55-8)29-33-17-19-34(20-18-33)35-21-25-44-26-22-35/h9-10,13-22,25-26,30,36-37,54H,1-2,11-12,23-24,27-29H2,3-8H3,(H,45,50)(H,46,52)(H,47,53)(H,48,51)/t36-,37+,43+/m0/s1
InChIKey: AZJLJLJSOQLYEA-COCJHVOVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)[C@@H](C(=O)NCC=C)NC(=O)[C@@](CCCN(Cc1ccc(cc1)c2ccncc2)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)(Cc3ccc(cc3)CC=C)O
OpenEye OEToolkits 1.7.6CC(C)C(C(=O)NCC=C)NC(=O)C(CCCN(Cc1ccc(cc1)c2ccncc2)NC(=O)C(C(C)(C)C)NC(=O)OC)(Cc3ccc(cc3)CC=C)O
CACTVS 3.385COC(=O)N[CH](C(=O)NN(CCC[C](O)(Cc1ccc(CC=C)cc1)C(=O)N[CH](C(C)C)C(=O)NCC=C)Cc2ccc(cc2)c3ccncc3)C(C)(C)C
CACTVS 3.385COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccc(CC=C)cc1)C(=O)N[C@@H](C(C)C)C(=O)NCC=C)Cc2ccc(cc2)c3ccncc3)C(C)(C)C
ACDLabs 12.01O=C(NC/C=C)C(NC(=O)C(O)(Cc1ccc(cc1)C/C=C)CCCN(NC(=O)C(NC(=O)OC)C(C)(C)C)Cc3ccc(c2ccncc2)cc3)C(C)C
Name:
ZINC: ZINC000263620256
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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