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BioLiP

PDB CCD ID: H8M
Number of entries in BioLiP: 1
Chemical formula: C21 H23 Cl N2 O2
InChI: InChI=1S/C21H23ClN2O2/c1-12-4-6-16-15(10-12)14-8-9-23-17(20(14)24-16)11-13-5-7-18(25-2)21(26-3)19(13)22/h4-7,10,17,23-24H,8-9,11H2,1-3H3/t17-/m0/s1
InChIKey: NJLHHCITDFZZSE-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccc2c(c1)c3c([nH]2)C(NCC3)Cc4ccc(c(c4Cl)OC)OC
CACTVS 3.385COc1ccc(C[C@@H]2NCCc3c2[nH]c4ccc(C)cc34)c(Cl)c1OC
ACDLabs 12.01COc4ccc(CC1c2c(CCN1)c3cc(C)ccc3n2)c(c4OC)Cl
OpenEye OEToolkits 2.0.6Cc1ccc2c(c1)c3c([nH]2)[C@@H](NCC3)Cc4ccc(c(c4Cl)OC)OC
CACTVS 3.385COc1ccc(C[CH]2NCCc3c2[nH]c4ccc(C)cc34)c(Cl)c1OC
Name:(1S)-1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-beta-carboline;
LY266097
ZINC: ZINC000013756931
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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