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BioLiP

PDB CCD ID: ZJN
Number of entries in BioLiP: 1
Chemical formula: C27 H29 N5 O4
InChI: InChI=1S/C27H29N5O4/c33-25(28-29-27(35)31-14-12-30(13-15-31)26(34)24-11-6-16-36-24)23-17-21-9-4-5-10-22(21)19-32(23)18-20-7-2-1-3-8-20/h1-11,16,23H,12-15,17-19H2,(H,28,33)(H,29,35)/t23-/m0/s1
InChIKey: ZZFWUIHEKSLIOC-QHCPKHFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(NNC(=O)N1CCN(CC1)C(=O)c2occc2)[CH]3Cc4ccccc4CN3Cc5ccccc5
ACDLabs 12.01O=C(N1CCN(CC1)C(=O)NNC(=O)C1Cc2ccccc2CN1Cc1ccccc1)c1ccco1
OpenEye OEToolkits 2.0.7c1ccc(cc1)CN2Cc3ccccc3C[C@H]2C(=O)NNC(=O)N4CCN(CC4)C(=O)c5ccco5
OpenEye OEToolkits 2.0.7c1ccc(cc1)CN2Cc3ccccc3CC2C(=O)NNC(=O)N4CCN(CC4)C(=O)c5ccco5
CACTVS 3.385O=C(NNC(=O)N1CCN(CC1)C(=O)c2occc2)[C@@H]3Cc4ccccc4CN3Cc5ccccc5
Name:(3S)-2-benzyl-N'-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carbohydrazide
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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