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BioLiP

PDB CCD ID: 66C
Number of entries in BioLiP: 0
Chemical formula: C27 H26 N6 O3
InChI: InChI=1S/C27H26N6O3/c28-14-13-24(34)32-16-18-5-1-2-6-20(18)26-25(21-7-3-4-8-23(21)32)30-31-33(26)19-11-9-17(10-12-19)15-22(29)27(35)36/h1-12,22H,13-16,28-29H2,(H,35,36)/t22-/m0/s1
InChIKey: LNMCNCFOHZPTDX-QFIPXVFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1ccc-2c(c1)CN(c3ccccc3-c4c2n(nn4)c5ccc(cc5)CC(C(=O)O)N)C(=O)CCN
CACTVS 3.385NCCC(=O)N1Cc2ccccc2c3n(nnc3c4ccccc14)c5ccc(C[C@H](N)C(O)=O)cc5
ACDLabs 12.01O=C(CCN)N2Cc1ccccc1c4c(c3c2cccc3)nnn4c5ccc(cc5)CC(C(=O)O)N
OpenEye OEToolkits 2.0.4c1ccc-2c(c1)CN(c3ccccc3-c4c2n(nn4)c5ccc(cc5)C[C@@H](C(=O)O)N)C(=O)CCN
CACTVS 3.385NCCC(=O)N1Cc2ccccc2c3n(nnc3c4ccccc14)c5ccc(C[CH](N)C(O)=O)cc5
Name:4-[8-(beta-alanyl)-8,9-dihydro-1H-dibenzo[b,f][1,2,3]triazolo[4,5-d]azocin-1-yl]-L-phenylalanine
ZINC: ZINC000584905260
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)(download the PDF file).
  • 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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