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BioLiP

PDB CCD ID: 2Q6
Number of entries in BioLiP: 2
Chemical formula: C44 H55 N5 O5
InChI: InChI=1S/C44H55N5O5/c1-53-44(52)47-30-36(28-32-27-35-14-7-8-16-40(35)46-29-32)33-19-23-38(24-20-33)54-26-9-3-4-11-31-17-21-37(22-18-31)48-42(50)41(34-12-5-2-6-13-34)49-25-10-15-39(45)43(49)51/h7-8,14,16-24,27,29,34,36,39,41H,2-6,9-13,15,25-26,28,30,45H2,1H3,(H,47,52)(H,48,50)/t36-,39+,41+/m1/s1
InChIKey: IGRIVAWLJUPVMM-UDEWTJCRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2COC(=O)NCC(Cc1cc2ccccc2nc1)c3ccc(cc3)OCCCCCc4ccc(cc4)NC(=O)C(C5CCCCC5)N6CCCC(C6=O)N
CACTVS 3.385COC(=O)NC[C@@H](Cc1cnc2ccccc2c1)c3ccc(OCCCCCc4ccc(NC(=O)[C@H](C5CCCCC5)N6CCC[C@H](N)C6=O)cc4)cc3
OpenEye OEToolkits 1.9.2COC(=O)NC[C@@H](Cc1cc2ccccc2nc1)c3ccc(cc3)OCCCCCc4ccc(cc4)NC(=O)[C@H](C5CCCCC5)N6CCC[C@@H](C6=O)N
ACDLabs 12.01O=C(OC)NCC(c4ccc(OCCCCCc1ccc(cc1)NC(=O)C(N2C(=O)C(N)CCC2)C3CCCCC3)cc4)Cc5cc6ccccc6nc5
CACTVS 3.385COC(=O)NC[CH](Cc1cnc2ccccc2c1)c3ccc(OCCCCCc4ccc(NC(=O)[CH](C5CCCCC5)N6CCC[CH](N)C6=O)cc4)cc3
Name:methyl [(2S)-2-[4-({5-[4-({(2S)-2-[(3S)-3-amino-2-oxopiperidin-1-yl]-2-cyclohexylacetyl}amino)phenyl]pentyl}oxy)phenyl]-3-(quinolin-3-yl)propyl]carbamate
ChEMBL: CHEMBL4437643
ZINC: ZINC000230583416
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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