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BioLiP

PDB CCD ID: A70
Number of entries in BioLiP: 2
Chemical formula: C42 H70 N6 O5
InChI: InChI=1S/C42H70N6O5/c1-6-8-20-36(40(51)44-35(28-32-16-12-10-13-17-32)38(49)30-34(31(3)4)39(50)43-21-9-7-2)47-26-27-48(42(53)46-24-22-45(5)23-25-46)37(41(47)52)29-33-18-14-11-15-19-33/h11,14-15,18-19,31-32,34-38,49H,6-10,12-13,16-17,20-30H2,1-5H3,(H,43,50)(H,44,51)/t34-,35-,36-,37+,38-/m0/s1
InChIKey: NGCGSAFHWCZMPV-AKHKZFQHSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(N1CCN(C)CC1)N3C(C(=O)N(C(C(=O)NC(CC2CCCCC2)C(O)CC(C(=O)NCCCC)C(C)C)CCCC)CC3)Cc4ccccc4
CACTVS 3.341CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N2CCN([C@H](Cc3ccccc3)C2=O)C(=O)N4CCN(C)CC4)C(C)C
OpenEye OEToolkits 1.5.0CCCC[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@H](C[C@@H](C(C)C)C(=O)NCCCC)O)N2CCN([C@@H](C2=O)Cc3ccccc3)C(=O)N4CCN(CC4)C
CACTVS 3.341CCCCNC(=O)[CH](C[CH](O)[CH](CC1CCCCC1)NC(=O)[CH](CCCC)N2CCN([CH](Cc3ccccc3)C2=O)C(=O)N4CCN(C)CC4)C(C)C
OpenEye OEToolkits 1.5.0CCCCC(C(=O)NC(CC1CCCCC1)C(CC(C(C)C)C(=O)NCCCC)O)N2CCN(C(C2=O)Cc3ccccc3)C(=O)N4CCN(CC4)C
Name:N-ethyl-N-[(4-methylpiperazin-1-yl)carbonyl]-D-phenylalanyl-N-[(1S,2S,4R)-4-(butylcarbamoyl)-1-(cyclohexylmethyl)-2-hyd roxy-5-methylhexyl]-L-norleucinamide;
A70450
ZINC: ZINC000024716628
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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