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BioLiP

PDB CCD ID: CY7
Number of entries in BioLiP: 0
Chemical formula: C33 H36 Cl N7 O5 S
InChI: InChI=1S/C33H36ClN7O5S/c1-4-45-30-14-27-24(13-28(30)40-31(42)12-23(17-41(2)3)47-19-26(36)33(43)44)32(20(15-35)16-38-27)39-21-8-9-29(25(34)11-21)46-18-22-7-5-6-10-37-22/h5-11,13-14,16,23,26H,4,12,17-19,36H2,1-3H3,(H,38,39)(H,40,42)(H,43,44)/t23-,26-/m0/s1
InChIKey: ZAKOCHNSCGZRCB-OZXSUGGESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCOc1cc2c(cc1NC(=O)CC(CN(C)C)SCC(C(=O)O)N)C(=Nc3ccc(c(c3)Cl)OCc4ccccn4)C(=CN2)C#N
CACTVS 3.341CCOc1cc2NC=C(C#N)C(=Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)C[C@@H](CN(C)C)SC[C@H](N)C(O)=O
OpenEye OEToolkits 1.5.0CCOc1cc2c(cc1NC(=O)C[C@@H](CN(C)C)SC[C@@H](C(=O)O)N)C(=Nc3ccc(c(c3)Cl)OCc4ccccn4)C(=CN2)C#N
ACDLabs 10.04O=C(O)C(N)CSC(CN(C)C)CC(=O)Nc4c(OCC)cc3c(/C(=N/c2ccc(OCc1ncccc1)c(Cl)c2)C(C#N)=CN3)c4
CACTVS 3.341CCOc1cc2NC=C(C#N)C(=Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)C[CH](CN(C)C)SC[CH](N)C(O)=O
Name:S-{(1S)-3-{[(4Z)-4-{[3-CHLORO-4-(PYRIDIN-2-YLMETHOXY)PHENYL]IMINO}-3-CYANO-7-ETHOXY-1,4-DIHYDROQUINOLIN-6-YL]AMINO}-1-[(DIMETHYLAMINO)METHYL]-3-OXOPROPYL}-L-CYSTEINE
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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