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BioLiP

PDB CCD ID: S1U
Number of entries in BioLiP: 2
Chemical formula: C33 H35 Cl N6 O2
InChI: InChI=1S/C33H35ClN6O2/c1-2-38-13-15-40(16-14-38)27-11-9-26(10-12-27)36-32(41)22-39-20-24-7-8-25(34)17-29(24)30(21-39)33(42)37-31-19-35-18-23-5-3-4-6-28(23)31/h3-12,17-19,30H,2,13-16,20-22H2,1H3,(H,36,41)(H,37,42)/t30-/m1/s1
InChIKey: DCLQGAIWDISPHM-SSEXGKCCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN1CCN(CC1)c2ccc(cc2)NC(=O)CN3Cc4ccc(cc4[C@@H](C3)C(=O)Nc5cncc6c5cccc6)Cl
CACTVS 3.385CCN1CCN(CC1)c2ccc(NC(=O)CN3C[CH](C(=O)Nc4cncc5ccccc45)c6cc(Cl)ccc6C3)cc2
CACTVS 3.385CCN1CCN(CC1)c2ccc(NC(=O)CN3C[C@@H](C(=O)Nc4cncc5ccccc45)c6cc(Cl)ccc6C3)cc2
ACDLabs 12.01CCN1CCN(CC1)c1ccc(NC(=O)CN2Cc3ccc(Cl)cc3C(C2)C(=O)Nc2cncc3ccccc32)cc1
OpenEye OEToolkits 2.0.7CCN1CCN(CC1)c2ccc(cc2)NC(=O)CN3Cc4ccc(cc4C(C3)C(=O)Nc5cncc6c5cccc6)Cl
Name:(4S)-6-chloro-2-{2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl}-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).
  • 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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