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BioLiP

PDB CCD ID: 2PX
Number of entries in BioLiP: 1
Chemical formula: C26 H31 N5 O
InChI: InChI=1S/C26H31N5O/c1-17-6-7-25-22(12-17)19(15-29-25)16-31-10-8-20(9-11-31)30-26(32)23(27)13-18-14-28-24-5-3-2-4-21(18)24/h2-7,12,14-15,20,23,28-29H,8-11,13,16,27H2,1H3,(H,30,32)/t23-/m0/s1
InChIKey: HAGXHOXTZOWANA-QHCPKHFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc2[nH]cc(CN3CCC(CC3)NC(=O)[CH](N)Cc4c[nH]c5ccccc45)c2c1
OpenEye OEToolkits 1.7.6Cc1ccc2c(c1)c(c[nH]2)CN3CCC(CC3)NC(=O)[C@H](Cc4c[nH]c5c4cccc5)N
ACDLabs 12.01O=C(NC3CCN(Cc1cnc2ccc(cc12)C)CC3)C(N)Cc5c4ccccc4nc5
OpenEye OEToolkits 1.7.6Cc1ccc2c(c1)c(c[nH]2)CN3CCC(CC3)NC(=O)C(Cc4c[nH]c5c4cccc5)N
CACTVS 3.385Cc1ccc2[nH]cc(CN3CCC(CC3)NC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)c2c1
Name:N-{1-[(5-methyl-1H-indol-3-yl)methyl]piperidin-4-yl}-L-tryptophanamide
ChEMBL: CHEMBL4166974
ZINC: ZINC000098208232
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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