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BioLiP

PDB CCD ID: CPX
Number of entries in BioLiP: 1
Chemical formula: C24 H38 N4 O4
InChI: InChI=1S/C24H38N4O4/c1-15(2)19(27-23(32)25-17-6-3-4-7-17)22(31)28-13-10-18(26-21(30)16-8-9-16)20(28)24(14-29)11-5-12-24/h14-20H,3-13H2,1-2H3,(H,26,30)(H2,25,27,32)/t18-,19-,20-/m0/s1
InChIKey: GCDRFILPPBOJLM-UFYCRDLUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)[C@H](NC(=O)NC1CCCC1)C(=O)N2CC[C@H](NC(=O)C3CC3)[C@H]2C4(CCC4)C=O
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)N1CC[C@@H]([C@H]1C2(CCC2)C=O)NC(=O)C3CC3)NC(=O)NC4CCCC4
CACTVS 3.341CC(C)[CH](NC(=O)NC1CCCC1)C(=O)N2CC[CH](NC(=O)C3CC3)[CH]2C4(CCC4)C=O
ACDLabs 10.04O=C(N2C(C(NC(=O)C1CC1)CC2)C3(C=O)CCC3)C(NC(=O)NC4CCCC4)C(C)C
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)N1CCC(C1C2(CCC2)C=O)NC(=O)C3CC3)NC(=O)NC4CCCC4
Name:N-[(2R,3S)-1-((2S)-2-{[(CYCLOPENTYLAMINO)CARBONYL]AMINO}-3-METHYLBUTANOYL)-2-(1-FORMYL-1-CYCLOBUTYL)PYRROLIDINYL]CYCLOPROPANECARBOXAMIDE
DrugBank: DB07582
ZINC: ZINC000033821260
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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