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BioLiP

PDB CCD ID: J5Y
Number of entries in BioLiP: 1
Chemical formula: C34 H32 Cl F N6 O2
InChI: InChI=1S/C34H32ClFN6O2/c1-22-6-7-24(35)19-32(22)42-16-14-41(15-17-42)26-8-9-28(29(36)20-26)33(43)40-31(34(44)39-25-10-12-37-13-11-25)18-23-21-38-30-5-3-2-4-27(23)30/h2-13,19-21,31,38H,14-18H2,1H3,(H,40,43)(H,37,39,44)/t31-/m1/s1
InChIKey: JYSKTRNZALHBHU-WJOKGBTCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1ccc(cc1N2CCN(CC2)c3ccc(c(c3)F)C(=O)NC(Cc4c[nH]c5c4cccc5)C(=O)Nc6ccncc6)Cl
ACDLabs 12.01O=C(Nc1ccncc1)C(NC(=O)c4ccc(N3CCN(c2c(ccc(Cl)c2)C)CC3)cc4F)Cc6c5ccccc5nc6
OpenEye OEToolkits 1.7.6Cc1ccc(cc1N2CCN(CC2)c3ccc(c(c3)F)C(=O)N[C@H](Cc4c[nH]c5c4cccc5)C(=O)Nc6ccncc6)Cl
CACTVS 3.385Cc1ccc(Cl)cc1N2CCN(CC2)c3ccc(c(F)c3)C(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)Nc6ccncc6
CACTVS 3.385Cc1ccc(Cl)cc1N2CCN(CC2)c3ccc(c(F)c3)C(=O)N[CH](Cc4c[nH]c5ccccc45)C(=O)Nc6ccncc6
Name:Nalpha-{4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-fluorobenzoyl}-N-pyridin-4-yl-D-tryptophanamide
ChEMBL: CHEMBL3355192
ZINC: ZINC000219083331
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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