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BioLiP

PDB CCD ID: YEH
Number of entries in BioLiP: 1
Chemical formula: C28 H23 Cl N6 O2
InChI: InChI=1S/C28H23ClN6O2/c29-16-3-6-23-18(9-16)17-4-1-14(7-25(17)30-23)27(36)34-10-19-20(11-34)22-13-35(12-21(19)22)28(37)15-2-5-24-26(8-15)32-33-31-24/h1-9,19-22,30H,10-13H2,(H,31,32,33)/t19-,20+,21+,22?/m0/s1
InChIKey: UCSZLTVMEILRKY-DJQAVYROSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c3cc(ccc3[nH]c2cc1C(=O)N4CC5C(C4)C6C5CN(C6)C(=O)c7ccc8c(c7)nn[nH]8)Cl
ACDLabs 12.01Clc1cc2c3ccc(cc3[NH]c2cc1)C(=O)N1CC2C(C1)C1CN(CC21)C(=O)c1cc2nn[NH]c2cc1
OpenEye OEToolkits 2.0.7c1cc2c3cc(ccc3[nH]c2cc1C(=O)N4C[C@@H]5[C@H](C4)[C@@H]6[C@H]5CN(C6)C(=O)c7ccc8c(c7)nn[nH]8)Cl
CACTVS 3.385Clc1ccc2[nH]c3cc(ccc3c2c1)C(=O)N4C[CH]5[CH](C4)[CH]6CN(C[CH]56)C(=O)c7ccc8[nH]nnc8c7
CACTVS 3.385Clc1ccc2[nH]c3cc(ccc3c2c1)C(=O)N4C[C@H]5[C@@H](C4)[C@@H]6CN(C[C@H]56)C(=O)c7ccc8[nH]nnc8c7
Name:[(3aS,3bS,6aS,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1H)-yl](6-chloro-9H-carbazol-2-yl)methanone
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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