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BioLiP Library

PDB CCD ID: 63O
Number of entries in BioLiP: 2
Chemical formula: C33 H41 F N6 O4
InChI: InChI=1S/C33H41FN6O4/c1-39(2)30(42)22-33(16-6-7-17-33)21-29(41)35-18-14-23-10-12-25(13-11-23)37-31(43)27(20-24-8-4-5-9-26(24)34)38-32(44)28-15-19-36-40(28)3/h4-5,8-13,15,19,27H,6-7,14,16-18,20-22H2,1-3H3,(H,35,41)(H,37,43)(H,38,44)/t27-/m0/s1
InChIKey: VWRXSIAIHJZTCV-MHZLTWQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cn1c(ccn1)C(=O)NC(Cc2ccccc2F)C(=O)Nc3ccc(cc3)CCNC(=O)CC4(CCCC4)CC(=O)N(C)C
CACTVS 3.385CN(C)C(=O)CC1(CCCC1)CC(=O)NCCc2ccc(NC(=O)[CH](Cc3ccccc3F)NC(=O)c4ccnn4C)cc2
ACDLabs 12.01CN(C)C(=O)CC1(CCCC1)CC(NCCc2ccc(cc2)NC(C(NC(=O)c3n(ncc3)C)Cc4ccccc4F)=O)=O
OpenEye OEToolkits 2.0.4Cn1c(ccn1)C(=O)N[C@@H](Cc2ccccc2F)C(=O)Nc3ccc(cc3)CCNC(=O)CC4(CCCC4)CC(=O)N(C)C
CACTVS 3.385CN(C)C(=O)CC1(CCCC1)CC(=O)NCCc2ccc(NC(=O)[C@H](Cc3ccccc3F)NC(=O)c4ccnn4C)cc2
Name:N-(4-{2-[({1-[2-(dimethylamino)-2-oxoethyl]cyclopentyl}acetyl)amino]ethyl}phenyl)-2-fluoro-Nalpha-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-L-phenylalaninamide
ChEMBL: CHEMBL5077648
ZINC: ZINC000584905324
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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