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BioLiP

PDB CCD ID: TIN
Number of entries in BioLiP: 2
Chemical formula: C32 H46 N2 O3 S
InChI: InChI=1S/C32H46N2O3S/c1-4-5-19-34(20-17-25-12-7-6-8-13-25)23-26-15-16-28(29(22-26)27-14-10-9-11-24(27)2)31(35)33-30(32(36)37)18-21-38-3/h9-11,14-16,22,25,30H,4-8,12-13,17-21,23H2,1-3H3,(H,33,35)(H,36,37)/t30-/m0/s1
InChIKey: GAQHYZNOMLXSEA-PMERELPUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCN(CCC1CCCCC1)Cc2ccc(c(c2)c3ccccc3C)C(=O)NC(CCSC)C(=O)O
OpenEye OEToolkits 1.5.0CCCC[N@@](CCC1CCCCC1)Cc2ccc(c(c2)c3ccccc3C)C(=O)N[C@@H](CCSC)C(=O)O
CACTVS 3.341CCCCN(CCC1CCCCC1)Cc2ccc(C(=O)N[CH](CCSC)C(O)=O)c(c2)c3ccccc3C
CACTVS 3.341CCCCN(CCC1CCCCC1)Cc2ccc(C(=O)N[C@@H](CCSC)C(O)=O)c(c2)c3ccccc3C
ACDLabs 10.04O=C(O)C(NC(=O)c2ccc(cc2c1ccccc1C)CN(CCC3CCCCC3)CCCC)CCSC
Name:2-{(5-{[BUTYL-(2-CYCLOHEXYL-ETHYL)-AMINO]-METHYL}-2'-METHYL-BIPHENYL-2-CARBONYL)-AMINO]-4-METHYLSULFANYL-BUTYRIC ACID
ChEMBL: CHEMBL29982
ZINC: ZINC000003973581
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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