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BioLiP

PDB CCD ID: S1L
Number of entries in BioLiP: 2
Chemical formula: C31 H30 Cl N5 O3
InChI: InChI=1S/C31H30ClN5O3/c32-23-9-8-22-18-36(20-30(38)34-24-5-3-6-25(15-24)37-10-12-40-13-11-37)19-28(27(22)14-23)31(39)35-29-17-33-16-21-4-1-2-7-26(21)29/h1-9,14-17,28H,10-13,18-20H2,(H,34,38)(H,35,39)/t28-/m1/s1
InChIKey: SGZDWTLRWWIYQR-MUUNZHRXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)CC(=O)Nc5cccc(c5)N6CCOCC6
ACDLabs 12.01Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc43)c2c1)CC(=O)Nc1cc(ccc1)N1CCOCC1
CACTVS 3.385Clc1ccc2CN(C[CH](C(=O)Nc3cncc4ccccc34)c2c1)CC(=O)Nc5cccc(c5)N6CCOCC6
CACTVS 3.385Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)CC(=O)Nc5cccc(c5)N6CCOCC6
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)CC(=O)Nc5cccc(c5)N6CCOCC6
Name:(4S)-6-chloro-N-(isoquinolin-4-yl)-2-{2-[3-(morpholin-4-yl)anilino]-2-oxoethyl}-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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