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BioLiP

PDB CCD ID: 400
Number of entries in BioLiP: 1
Chemical formula: C27 H30 N6 O2 S
InChI: InChI=1S/C27H30N6O2S/c1-3-21(18-7-5-4-6-8-18)28-27(35)23-17-22-24(36-23)25(31-30-22)29-26(34)19-9-11-20(12-10-19)33-15-13-32(2)14-16-33/h4-12,17,21H,3,13-16H2,1-2H3,(H,28,35)(H2,29,30,31,34)/t21-/m1/s1
InChIKey: BGKRQXRINOKEMF-OAQYLSRUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1CCC(c1ccccc1)NC(=O)c2cc3c(s2)c(n[nH]3)NC(=O)c4ccc(cc4)N5CCN(CC5)C
CACTVS 3.352CC[C@@H](NC(=O)c1sc2c([nH]nc2NC(=O)c3ccc(cc3)N4CCN(C)CC4)c1)c5ccccc5
CACTVS 3.352CC[CH](NC(=O)c1sc2c([nH]nc2NC(=O)c3ccc(cc3)N4CCN(C)CC4)c1)c5ccccc5
ACDLabs 10.04O=C(c1sc4c(c1)nnc4NC(=O)c3ccc(N2CCN(C)CC2)cc3)NC(c5ccccc5)CC
OpenEye OEToolkits 1.6.1CC[C@H](c1ccccc1)NC(=O)c2cc3c(s2)c(n[nH]3)NC(=O)c4ccc(cc4)N5CCN(CC5)C
Name:3-({[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]CARBONYL}AMINO)-N-[(1R)-1-PHENYLPROPYL]-1H-THIENO[3,2-C]PYRAZOLE-5-CARBOXAMIDE;
PHA-828300
ChEMBL: CHEMBL1230201
ZINC: ZINC000003819827
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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