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BioLiP

PDB CCD ID: 3NX
Number of entries in BioLiP: 4
Chemical formula: C25 H32 N2 O2
InChI: InChI=1S/C25H32N2O2/c1-24-10-8-21-17(20(24)6-5-19(24)15-4-3-11-27-14-15)13-18(23(26)29)22-12-16(28)7-9-25(21,22)2/h3-5,11,14,16-17,20-21,28H,6-10,12-13H2,1-2H3,(H2,26,29)/t16-,17-,20-,21-,24+,25+/m0/s1
InChIKey: CPGOQTKJUPLDPD-ACAUBTHISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@]12CC[C@H](O)CC1=C(C[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC=C4c5cccnc5)C(N)=O
ACDLabs 12.01O=C(N)C4=C1CC(O)CCC1(C)C5CCC3(C(c2cccnc2)=CCC3C5C4)C
CACTVS 3.385C[C]12CC[CH](O)CC1=C(C[CH]3[CH]2CC[C]4(C)[CH]3CC=C4c5cccnc5)C(N)=O
OpenEye OEToolkits 1.7.6CC12CCC(CC1=C(CC3C2CCC4(C3CC=C4c5cccnc5)C)C(=O)N)O
OpenEye OEToolkits 1.7.6C[C@]12CC[C@@H](CC1=C(C[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4c5cccnc5)C)C(=O)N)O
Name:3-hydroxy-17-(3-pyridyl)-androst-5,16-dien-6-amide
ChEMBL: CHEMBL4210141
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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