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BioLiP

PDB CCD ID: BL5
Number of entries in BioLiP: 2
Chemical formula: C38 H62 N8 O4
InChI: InChI=1S/C38H62N8O4/c1-3-5-17-29(35(47)45-33(23-13-15-25-39)37(49)43-31-19-9-7-10-20-31)27-41-42-28-30(18-6-4-2)36(48)46-34(24-14-16-26-40)38(50)44-32-21-11-8-12-22-32/h7-12,19-22,29-30,33-34,41-42H,3-6,13-18,23-28,39-40H2,1-2H3,(H,43,49)(H,44,50)(H,45,47)(H,46,48)/t29-,30-,33-,34-/m0/s1
InChIKey: YFMXWONORHSZEM-ANFUHZJESA-N
SMILES:
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CCCC[C@@H](CNNC[C@H](CCCC)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)Nc2ccccc2
ACDLabs 10.04O=C(Nc1ccccc1)C(NC(=O)C(CCCC)CNNCC(C(=O)NC(C(=O)Nc2ccccc2)CCCCN)CCCC)CCCCN
CACTVS 3.341CCCC[CH](CNNC[CH](CCCC)C(=O)N[CH](CCCCN)C(=O)Nc1ccccc1)C(=O)N[CH](CCCCN)C(=O)Nc2ccccc2
OpenEye OEToolkits 1.5.0CCCCC(CNNCC(CCCC)C(=O)NC(CCCCN)C(=O)Nc1ccccc1)C(=O)NC(CCCCN)C(=O)Nc2ccccc2
Name:2-{N'-[2-(5-AMINO-1-PHENYLCARBAMOYL-PENTYLCARBAMOYL)-HEXYL]-HYDRAZINOMETHYL}-HEXANOIC ACID(5-AMINO-1-PHENYLCARBAMOYL-PENTYL)-AMIDE
ZINC: ZINC000058631334
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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