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BioLiP

PDB CCD ID: 43I
Number of entries in BioLiP: 1
Chemical formula: C23 H31 Cl2 N7 O
InChI: InChI=1S/C23H31Cl2N7O/c1-2-17-14-31(23-20(25)28-19(22(27)33)21(26)29-23)11-12-32(17)18-7-9-30(10-8-18)13-15-3-5-16(24)6-4-15/h3-6,17-18H,2,7-14H2,1H3,(H2,26,29)(H2,27,33)/t17-/m0/s1
InChIKey: UYDYJFWSPRQEAX-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[CH]1CN(CCN1C2CCN(CC2)Cc3ccc(Cl)cc3)c4nc(N)c(nc4Cl)C(N)=O
CACTVS 3.385CC[C@H]1CN(CCN1C2CCN(CC2)Cc3ccc(Cl)cc3)c4nc(N)c(nc4Cl)C(N)=O
OpenEye OEToolkits 2.0.7CC[C@H]1CN(CCN1C2CCN(CC2)Cc3ccc(cc3)Cl)c4c(nc(c(n4)N)C(=O)N)Cl
OpenEye OEToolkits 2.0.7CCC1CN(CCN1C2CCN(CC2)Cc3ccc(cc3)Cl)c4c(nc(c(n4)N)C(=O)N)Cl
Name:3-azanyl-6-chloranyl-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-piperazin-1-yl]pyrazine-2-carboxamide
ChEMBL: CHEMBL1921858
ZINC: ZINC000073160825
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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