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BioLiP

PDB CCD ID: QHJ
Number of entries in BioLiP: 4
Chemical formula: C42 H46 Cl N3 O6 S
InChI: InChI=1S/C42H46ClN3O6S/c1-29-11-13-30(14-12-29)24-46(42(50)44-39(41(48)49)28-53(51,52)27-31-7-3-2-4-8-31)40(47)34-15-16-35-25-45(22-21-33(35)23-34)26-36-9-5-6-10-38(36)32-17-19-37(43)20-18-32/h5-6,9-20,23,31,39H,2-4,7-8,21-22,24-28H2,1H3,(H,44,50)(H,48,49)/t39-/m0/s1
InChIKey: GZCIVAADWCIZJC-KDXMTYKHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(CN(C(=O)N[C@@H](C[S](=O)(=O)CC2CCCCC2)C(O)=O)C(=O)c3ccc4CN(CCc4c3)Cc5ccccc5c6ccc(Cl)cc6)cc1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)CN(C(=O)c2ccc3c(c2)CCN(C3)Cc4ccccc4c5ccc(cc5)Cl)C(=O)NC(CS(=O)(=O)CC6CCCCC6)C(=O)O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)CN(C(=O)c2ccc3c(c2)CCN(C3)Cc4ccccc4c5ccc(cc5)Cl)C(=O)N[C@@H](CS(=O)(=O)CC6CCCCC6)C(=O)O
CACTVS 3.385Cc1ccc(CN(C(=O)N[CH](C[S](=O)(=O)CC2CCCCC2)C(O)=O)C(=O)c3ccc4CN(CCc4c3)Cc5ccccc5c6ccc(Cl)cc6)cc1
ACDLabs 12.01N(C(c4cc3c(CN(Cc2c(c1ccc(cc1)Cl)cccc2)CC3)cc4)=O)(Cc5ccc(cc5)C)C(=O)NC(CS(=O)(=O)CC6CCCCC6)C(O)=O
Name:(R)-2-(3-(2-((4'-Chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)-3-((cyclohexylmethyl)sulfonyl)propanoic acid
ChEMBL: CHEMBL5085781
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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