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BioLiP

PDB CCD ID: R9C
Number of entries in BioLiP: 1
Chemical formula: C22 H23 N O2
InChI: InChI=1S/C22H23NO2/c1-15-10-11-20-19(12-15)18-9-5-8-17(13-21(24)25)22(18)23(20)14-16-6-3-2-4-7-16/h2-4,6-7,10-12,17H,5,8-9,13-14H2,1H3,(H,24,25)/t17-/m0/s1
InChIKey: YQRYHVGDJGSFPH-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)CC1CCCc2c3cc(C)ccc3n(Cc3ccccc3)c21
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)c3c(n2Cc4ccccc4)[C@@H](CCC3)CC(=O)O
CACTVS 3.385Cc1ccc2n(Cc3ccccc3)c4[CH](CCCc4c2c1)CC(O)=O
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)c3c(n2Cc4ccccc4)C(CCC3)CC(=O)O
CACTVS 3.385Cc1ccc2n(Cc3ccccc3)c4[C@@H](CCCc4c2c1)CC(O)=O
Name:[(1S)-9-benzyl-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetic acid
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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