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BioLiP

PDB CCD ID: OSZ
Number of entries in BioLiP: 1
Chemical formula: C32 H41 N7 O3
InChI: InChI=1S/C32H41N7O3/c33-29-27(22-36-39(29)26-9-5-2-6-10-26)31(41)35-21-24-11-14-25(15-12-24)30(40)37-28(16-13-23-7-3-1-4-8-23)32(42)38-19-17-34-18-20-38/h2,5-6,9-12,14-15,22-23,28,34H,1,3-4,7-8,13,16-21,33H2,(H,35,41)(H,37,40)/t28-/m0/s1
InChIKey: ZUFIQRHWQJDYDJ-NDEPHWFRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1n(ncc1C(=O)NCc2ccc(cc2)C(=O)N[CH](CCC3CCCCC3)C(=O)N4CCNCC4)c5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)n2c(c(cn2)C(=O)NCc3ccc(cc3)C(=O)NC(CCC4CCCCC4)C(=O)N5CCNCC5)N
CACTVS 3.385Nc1n(ncc1C(=O)NCc2ccc(cc2)C(=O)N[C@@H](CCC3CCCCC3)C(=O)N4CCNCC4)c5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)n2c(c(cn2)C(=O)NCc3ccc(cc3)C(=O)N[C@@H](CCC4CCCCC4)C(=O)N5CCNCC5)N
Name:5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-piperazin-1-yl-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
ChEMBL: CHEMBL4792880
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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