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BioLiP

PDB CCD ID: H34
Number of entries in BioLiP: 4
Chemical formula: C23 H26 Cl N5 O
InChI: InChI=1S/C23H26ClN5O/c24-17-4-5-19-20(11-17)26-21-10-15-7-14(8-16(9-15)22(21)23(19)25)3-1-2-6-29-12-18(13-30)27-28-29/h4-5,7,11-12,15-16,30H,1-3,6,8-10,13H2,(H2,25,26)/t15-,16+/m0/s1
InChIKey: MHMXFYDLGYPRNA-JKSUJKDBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1c2ccc(Cl)cc2nc3C[C@@H]4C[C@@H](CC(=C4)CCCCn5cc(CO)nn5)c13
ACDLabs 12.01Clc2ccc1c(N)c4c(nc1c2)CC5C=C(CCCCn3nnc(c3)CO)CC4C5
CACTVS 3.385Nc1c2ccc(Cl)cc2nc3C[CH]4C[CH](CC(=C4)CCCCn5cc(CO)nn5)c13
OpenEye OEToolkits 1.9.2c1cc2c(cc1Cl)nc3c(c2N)[C@H]4C[C@@H](C3)C=C(C4)CCCCn5cc(nn5)CO
OpenEye OEToolkits 1.9.2c1cc2c(cc1Cl)nc3c(c2N)C4CC(C3)C=C(C4)CCCCn5cc(nn5)CO
Name:(1-{4-[(7S,11S)-12-AMINO-3-CHLORO-6,7,10,11-TETRAHYDRO-7,11-METHANOCYCLOOCTA[B]QUINOLIN-9-YL]BUTYL}-1H-1,2,3-TRIAZOL-4-YL)METHANOL
ZINC: ZINC000095920795
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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