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BioLiP

PDB CCD ID: EAS
Number of entries in BioLiP: 1
Chemical formula: C25 H27 Cl2 N5 O
InChI: InChI=1S/C25H27Cl2N5O/c26-17-1-3-23-20(10-17)15(12-29-23)9-22(28)25(33)31-19-5-7-32(8-6-19)14-16-13-30-24-4-2-18(27)11-21(16)24/h1-4,10-13,19,22,29-30H,5-9,14,28H2,(H,31,33)/t22-/m0/s1
InChIKey: BJPLGTMYTDRCKD-QFIPXVFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc2c(cc1Cl)c(c[nH]2)C[C@@H](C(=O)NC3CCN(CC3)Cc4c[nH]c5c4cc(cc5)Cl)N
CACTVS 3.385N[C@@H](Cc1c[nH]c2ccc(Cl)cc12)C(=O)NC3CCN(CC3)Cc4c[nH]c5ccc(Cl)cc45
OpenEye OEToolkits 2.0.6c1cc2c(cc1Cl)c(c[nH]2)CC(C(=O)NC3CCN(CC3)Cc4c[nH]c5c4cc(cc5)Cl)N
CACTVS 3.385N[CH](Cc1c[nH]c2ccc(Cl)cc12)C(=O)NC3CCN(CC3)Cc4c[nH]c5ccc(Cl)cc45
ACDLabs 12.01n5c1ccc(Cl)cc1c(CC(C(NC4CCN(Cc3c2c(ccc(Cl)c2)nc3)CC4)=O)N)c5
Name:5-chloro-N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-L-tryptophanamide
ChEMBL: CHEMBL4167713
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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