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BioLiP Library

PDB CCD ID: ME5
Number of entries in BioLiP: 1
Chemical formula: C22 H20 Cl N3 O3 S
InChI: InChI=1S/C22H20ClN3O3S/c23-19-12-11-18(30-19)22(29)25-17-5-3-4-16(17)24-21(28)14-7-9-15(10-8-14)26-13-2-1-6-20(26)27/h1-2,6-13,16-17H,3-5H2,(H,24,28)(H,25,29)/t16-,17+/m0/s1
InChIKey: QCPYHSAHOYXXQK-DLBZAZTESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)N[C@H]2CCC[C@H]2NC(=O)c3ccc(s3)Cl)N4C=CC=CC4=O
CACTVS 3.341Clc1sc(cc1)C(=O)N[CH]2CCC[CH]2NC(=O)c3ccc(cc3)N4C=CC=CC4=O
CACTVS 3.341Clc1sc(cc1)C(=O)N[C@@H]2CCC[C@@H]2NC(=O)c3ccc(cc3)N4C=CC=CC4=O
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NC2CCCC2NC(=O)c3ccc(s3)Cl)N4C=CC=CC4=O
ACDLabs 10.04O=C(NC3CCCC3NC(=O)c2ccc(N1C=CC=CC1=O)cc2)c4sc(Cl)cc4
Name:5-CHLORO-N-((1R,2S)-2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO) CYCLOPENTYL)THIOPHENE-2-CARBOXAMIDE
ChEMBL: CHEMBL233992
DrugBank: DB08174
ZINC: ZINC000016052356
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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