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BioLiP

PDB CCD ID: 9DP
Number of entries in BioLiP: 1
Chemical formula: C24 H25 Cl2 N5 O3
InChI: InChI=1S/C24H25Cl2N5O3/c1-24(2,3)19-11-20(29-23(34)28-17-6-4-5-16(25)21(17)26)31(30-19)15-8-7-13-12-27-18(22(32)33)10-14(13)9-15/h4-9,11,18,27H,10,12H2,1-3H3,(H,32,33)(H2,28,29,34)/t18-/m0/s1
InChIKey: CMUVVEBHULJOFP-SFHVURJKSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1cccc(c1Cl)NC(=O)Nc4cc(nn4c2ccc3c(c2)CC(C(=O)O)NC3)C(C)(C)C
OpenEye OEToolkits 1.7.0CC(C)(C)c1cc(n(n1)c2ccc3c(c2)C[C@H](NC3)C(=O)O)NC(=O)Nc4cccc(c4Cl)Cl
OpenEye OEToolkits 1.7.0CC(C)(C)c1cc(n(n1)c2ccc3c(c2)CC(NC3)C(=O)O)NC(=O)Nc4cccc(c4Cl)Cl
CACTVS 3.370CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(n1)c3ccc4CN[CH](Cc4c3)C(O)=O
CACTVS 3.370CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(n1)c3ccc4CN[C@@H](Cc4c3)C(O)=O
Name:(3S)-6-(3-tert-butyl-5-{[(2,3-dichlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
ZINC: ZINC000036479542
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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