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BioLiP

PDB CCD ID: H22
Number of entries in BioLiP: 1
Chemical formula: C22 H20 Cl F N4 O3 S
InChI: InChI=1S/C22H20ClFN4O3S/c23-19-7-6-18(32-19)22(31)25-14-8-10-27(12-14)13-20(29)26-17-5-4-15(11-16(17)24)28-9-2-1-3-21(28)30/h1-7,9,11,14H,8,10,12-13H2,(H,25,31)(H,26,29)/t14-/m1/s1
InChIKey: IYGIXVNAMZPBDK-CQSZACIVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Fc1cc(ccc1NC(=O)CN2CC[C@H](C2)NC(=O)c3sc(Cl)cc3)N4C=CC=CC4=O
CACTVS 3.341Fc1cc(ccc1NC(=O)CN2CC[CH](C2)NC(=O)c3sc(Cl)cc3)N4C=CC=CC4=O
ACDLabs 10.04O=C(NC3CCN(CC(=O)Nc2ccc(N1C=CC=CC1=O)cc2F)C3)c4sc(Cl)cc4
OpenEye OEToolkits 1.5.0c1cc(c(cc1N2C=CC=CC2=O)F)NC(=O)CN3CCC(C3)NC(=O)c4ccc(s4)Cl
OpenEye OEToolkits 1.5.0c1cc(c(cc1N2C=CC=CC2=O)F)NC(=O)C[N@@]3CC[C@H](C3)NC(=O)c4ccc(s4)Cl
Name:5-chloro-N-[(3R)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)pyrrolidin-3-yl]thiophene-2-carboxamide
ChEMBL: CHEMBL557915
DrugBank: DB07872
ZINC: ZINC000043019461
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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