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BioLiP

PDB CCD ID: FHR
Number of entries in BioLiP: 4
Chemical formula: C25 H32 N4 O4
InChI: InChI=1S/C25H32N4O4/c30-15-19(13-18-10-11-26-23(18)31)27-24(32)21(12-16-6-2-1-3-7-16)29-25(33)22-14-17-8-4-5-9-20(17)28-22/h4-5,8-9,14-16,18-19,21,28H,1-3,6-7,10-13H2,(H,26,31)(H,27,32)(H,29,33)/t18-,19-,21-/m0/s1
InChIKey: HPKJGHVHQWJOOT-ZJOUEHCJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cc([nH]2)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=O
CACTVS 3.385O=C[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CCCCC2)NC(=O)c3[nH]c4ccccc4c3
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cc([nH]2)C(=O)NC(CC3CCCCC3)C(=O)NC(CC4CCNC4=O)C=O
CACTVS 3.385O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)c3[nH]c4ccccc4c3
Name:~{N}-[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide
ChEMBL: CHEMBL4796938
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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