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BioLiP

PDB CCD ID: EBY
Number of entries in BioLiP: 1
Chemical formula: C26 H30 Cl N5 O
InChI: InChI=1S/C26H30ClN5O/c1-16-2-4-24-21(10-16)17(13-29-24)11-23(28)26(33)31-20-6-8-32(9-7-20)15-18-14-30-25-5-3-19(27)12-22(18)25/h2-5,10,12-14,20,23,29-30H,6-9,11,15,28H2,1H3,(H,31,33)/t23-/m0/s1
InChIKey: ORZWUMKDZDLNTJ-QHCPKHFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)NC3CCN(CC3)Cc4c[nH]c5c4cc(cc5)Cl)N
ACDLabs 12.01NC(Cc2cnc1ccc(C)cc12)C(=O)NC5CCN(Cc4cnc3ccc(cc34)Cl)CC5
CACTVS 3.385Cc1ccc2[nH]cc(C[C@H](N)C(=O)NC3CCN(CC3)Cc4c[nH]c5ccc(Cl)cc45)c2c1
OpenEye OEToolkits 2.0.6Cc1ccc2c(c1)c(c[nH]2)CC(C(=O)NC3CCN(CC3)Cc4c[nH]c5c4cc(cc5)Cl)N
CACTVS 3.385Cc1ccc2[nH]cc(C[CH](N)C(=O)NC3CCN(CC3)Cc4c[nH]c5ccc(Cl)cc45)c2c1
Name:N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-5-methyl-L-tryptophanamide
ChEMBL: CHEMBL4162049
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)(download the PDF file).
  • 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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