SEQ2FUN

BioLiP

PDB CCD ID: EAV
Number of entries in BioLiP: 1
Chemical formula: C26 H30 Cl N5 O
InChI: InChI=1S/C26H30ClN5O/c1-16-2-4-21-17(13-30-25(21)10-16)11-23(28)26(33)31-20-6-8-32(9-7-20)15-18-14-29-24-5-3-19(27)12-22(18)24/h2-5,10,12-14,20,23,29-30H,6-9,11,15,28H2,1H3,(H,31,33)/t23-/m0/s1
InChIKey: OWWMFASLJBNPBO-QHCPKHFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc2c(C[C@H](N)C(=O)NC3CCN(CC3)Cc4c[nH]c5ccc(Cl)cc45)c[nH]c2c1
CACTVS 3.385Cc1ccc2c(C[CH](N)C(=O)NC3CCN(CC3)Cc4c[nH]c5ccc(Cl)cc45)c[nH]c2c1
ACDLabs 12.01N(C(C(Cc2c1ccc(C)cc1nc2)N)=O)C3CCN(CC3)Cc4c5c(nc4)ccc(Cl)c5
OpenEye OEToolkits 2.0.6Cc1ccc2c(c1)[nH]cc2C[C@@H](C(=O)NC3CCN(CC3)Cc4c[nH]c5c4cc(cc5)Cl)N
OpenEye OEToolkits 2.0.6Cc1ccc2c(c1)[nH]cc2CC(C(=O)NC3CCN(CC3)Cc4c[nH]c5c4cc(cc5)Cl)N
Name:N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-6-methyl-L-tryptophanamide
ChEMBL: CHEMBL4175584
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).