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BioLiP

PDB CCD ID: 29K
Number of entries in BioLiP: 2
Chemical formula: C28 H30 N4 O
InChI: InChI=1S/C28H30N4O/c1-16(2)15-20-24-23-18-10-4-6-12-21(18)32(14-8-7-13-29)27(23)26-22(25(24)28(33)31-20)17-9-3-5-11-19(17)30-26/h3-6,9-12,16,20,30H,7-8,13-15,29H2,1-2H3,(H,31,33)/t20-/m0/s1
InChIKey: FWZZUGGLUGKMPL-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C[CH]1NC(=O)c2c1c3c4ccccc4n(CCCCN)c3c5[nH]c6ccccc6c25
OpenEye OEToolkits 1.7.6CC(C)CC1c2c3c4ccccc4n(c3c5c(c2C(=O)N1)c6ccccc6[nH]5)CCCCN
ACDLabs 12.01O=C5c4c1c6c(nc1c3c(c2ccccc2n3CCCCN)c4C(N5)CC(C)C)cccc6
OpenEye OEToolkits 1.7.6CC(C)C[C@H]1c2c3c4ccccc4n(c3c5c(c2C(=O)N1)c6ccccc6[nH]5)CCCCN
CACTVS 3.385CC(C)C[C@@H]1NC(=O)c2c1c3c4ccccc4n(CCCCN)c3c5[nH]c6ccccc6c25
Name:(7S)-12-(4-aminobutyl)-7-(2-methylpropyl)-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one
ZINC: ZINC000095921002
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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