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BioLiP

PDB CCD ID: YO2
Number of entries in BioLiP: 1
Chemical formula: C29 H32 N6 O3
InChI: InChI=1S/C29H32N6O3/c1-4-33-8-7-19-26(33)10-18(11-27(19)38-16(2)3)29(37)35-14-22-20-12-34(13-21(20)23(22)15-35)28(36)17-5-6-24-25(9-17)31-32-30-24/h5-11,16,20-23H,4,12-15H2,1-3H3,(H,30,31,32)
InChIKey: ILIIVOLVKCQDFT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CC(C)Oc1cc(cc2n(CC)ccc21)C(=O)N1CC2C3CN(CC3C2C1)C(=O)c1cc2nn[NH]c2cc1
OpenEye OEToolkits 2.0.7CCn1ccc2c1cc(cc2OC(C)C)C(=O)N3C[C@H]4[C@@H]5CN(C[C@@H]5[C@H]4C3)C(=O)c6ccc7c(c6)nn[nH]7
OpenEye OEToolkits 2.0.7CCn1ccc2c1cc(cc2OC(C)C)C(=O)N3CC4C5CN(CC5C4C3)C(=O)c6ccc7c(c6)nn[nH]7
CACTVS 3.385CCn1ccc2c(OC(C)C)cc(cc12)C(=O)N3C[CH]4[CH]5CN(C[CH]5[CH]4C3)C(=O)c6ccc7[nH]nnc7c6
CACTVS 3.385CCn1ccc2c(OC(C)C)cc(cc12)C(=O)N3C[C@H]4[C@@H]5CN(C[C@@H]5[C@H]4C3)C(=O)c6ccc7[nH]nnc7c6
Name:[(3aR,3bS,6aR,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1H)-yl]{1-ethyl-4-[(propan-2-yl)oxy]-1H-indol-6-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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