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BioLiP

PDB CCD ID: XK5
Number of entries in BioLiP: 1
Chemical formula: C18 H21 Cl N2 O3
InChI: InChI=1S/C18H21ClN2O3/c19-12-4-5-15-14(11-12)13-6-7-20-18(22)17(13)21(15)8-10-24-16-3-1-2-9-23-16/h4-5,11,16H,1-3,6-10H2,(H,20,22)/t16-/m1/s1
InChIKey: CUEUNNHJIGWCQO-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(cc1Cl)c3c(n2CCO[C@@H]4CCCCO4)C(=O)NCC3
CACTVS 3.385Clc1ccc2n(CCO[C@@H]3CCCCO3)c4C(=O)NCCc4c2c1
ACDLabs 12.01Clc1cc2c(cc1)n(CCOC1CCCCO1)c1c2CCNC1=O
CACTVS 3.385Clc1ccc2n(CCO[CH]3CCCCO3)c4C(=O)NCCc4c2c1
OpenEye OEToolkits 2.0.7c1cc2c(cc1Cl)c3c(n2CCOC4CCCCO4)C(=O)NCC3
Name:6-chloro-9-(2-{[(2S)-oxan-2-yl]oxy}ethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-one
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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