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BioLiP

PDB CCD ID: A1ACI
Number of entries in BioLiP: 2
Chemical formula: C27 H33 N5 O4
InChI: InChI=1S/C27H33N5O4/c1-16(33)30-24(27(2,3)4)26(36)32-15-18(34)13-23(32)25(35)28-14-17-9-10-21(22-11-12-29-31-22)20-8-6-5-7-19(17)20/h5-12,18,23-24,34H,13-15H2,1-4H3,(H,28,35)(H,29,31)(H,30,33)/t18-,23+,24-/m1/s1
InChIKey: SURFMMPUSCEGRF-PUZWTLIVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc2ccc(c3cc[nH]n3)c4ccccc24)C(C)(C)C
CACTVS 3.385CC(=O)N[CH](C(=O)N1C[CH](O)C[CH]1C(=O)NCc2ccc(c3cc[nH]n3)c4ccccc24)C(C)(C)C
OpenEye OEToolkits 2.0.7CC(=O)NC(C(=O)N1CC(CC1C(=O)NCc2ccc(c3c2cccc3)c4cc[nH]n4)O)C(C)(C)C
ACDLabs 12.01CC(C)(C)C(NC(C)=O)C(=O)N1CC(O)CC1C(=O)NCc1ccc(c2cc[NH]n2)c2ccccc12
OpenEye OEToolkits 2.0.7CC(=O)N[C@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NCc2ccc(c3c2cccc3)c4cc[nH]n4)O)C(C)(C)C
Name:N-acetyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[(4P)-4-(1H-pyrazol-3-yl)naphthalen-1-yl]methyl}-L-prolinamide
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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