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BioLiP

PDB CCD ID: 0PO
Number of entries in BioLiP: 2
Chemical formula: C41 H52 N6 O4 S
InChI: InChI=1S/C41H52N6O4S/c1-27(2)37(45-38(49)33-18-17-30-15-9-10-16-32(30)43-33)40(51)44-34(22-28-12-7-6-8-13-28)36(48)25-47-21-19-31(52-26-29-14-11-20-42-24-29)23-35(47)39(50)46-41(3,4)5/h6-18,20,24,27,31,34-37,48H,19,21-23,25-26H2,1-5H3,(H,44,51)(H,45,49)(H,46,50)/t31-,34+,35+,36-,37+/m1/s1
InChIKey: IMPWGYVYFQPDFN-SZNOJMITSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(c1nc2c(cc1)cccc2)NC(C(=O)NC(C(O)CN4C(C(=O)NC(C)(C)C)CC(SCc3cccnc3)CC4)Cc5ccccc5)C(C)C
CACTVS 3.370CC(C)[CH](NC(=O)c1ccc2ccccc2n1)C(=O)N[CH](Cc3ccccc3)[CH](O)CN4CC[CH](C[CH]4C(=O)NC(C)(C)C)SCc5cccnc5
CACTVS 3.370CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN4CC[C@H](C[C@H]4C(=O)NC(C)(C)C)SCc5cccnc5
OpenEye OEToolkits 1.7.0CC(C)C(C(=O)NC(Cc1ccccc1)C(CN2CCC(CC2C(=O)NC(C)(C)C)SCc3cccnc3)O)NC(=O)c4ccc5ccccc5n4
OpenEye OEToolkits 1.7.0CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](C[N@@]2CC[C@H](C[C@H]2C(=O)NC(C)(C)C)SCc3cccnc3)O)NC(=O)c4ccc5ccccc5n4
Name:N-[(1R)-1-{[(1S,2S)-1-benzyl-3-{(2R,4S)-2-(tert-butylcarbamoyl)-4-[(pyridin-3-ylmethyl)sulfanyl]piperidin-1-yl}-2-hydroxypropyl]carbamoyl}-2-methylpropyl]quinoline-2-carboxamide
ZINC: ZINC000076342387
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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