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BioLiP

PDB CCD ID: S5L
Number of entries in BioLiP: 2
Chemical formula: C29 H26 Cl N5 O3
InChI: InChI=1S/C29H26ClN5O3/c1-18(36)32-22-8-10-23(11-9-22)33-28(37)17-35-15-20-6-7-21(30)12-25(20)26(16-35)29(38)34-27-14-31-13-19-4-2-3-5-24(19)27/h2-14,26H,15-17H2,1H3,(H,32,36)(H,33,37)(H,34,38)/t26-/m1/s1
InChIKey: MHRZZVXEQPCPTK-AREMUKBSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)Nc1ccc(cc1)NC(=O)CN2Cc3ccc(cc3C(C2)C(=O)Nc4cncc5c4cccc5)Cl
CACTVS 3.385CC(=O)Nc1ccc(NC(=O)CN2C[CH](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2)cc1
CACTVS 3.385CC(=O)Nc1ccc(NC(=O)CN2C[C@@H](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2)cc1
ACDLabs 12.01CC(=O)Nc1ccc(cc1)NC(=O)CN1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
OpenEye OEToolkits 2.0.7CC(=O)Nc1ccc(cc1)NC(=O)CN2Cc3ccc(cc3[C@@H](C2)C(=O)Nc4cncc5c4cccc5)Cl
Name:(4S)-2-[2-(4-acetamidoanilino)-2-oxoethyl]-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
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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