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BioLiP

PDB CCD ID: UTC
Number of entries in BioLiP: 26
Chemical formula: C33 H32 N4 O4
InChI: InChI=1S/C33H32N4O4/c38-27-15-13-23(14-16-27)19-29-32(40)35(21-26-11-6-10-25-9-4-5-12-28(25)26)22-30-36(18-17-31(39)37(29)30)33(41)34-20-24-7-2-1-3-8-24/h1-16,29-30,38H,17-22H2,(H,34,41)/t29-,30+/m0/s1
InChIKey: HQWTUOLCGKIECB-XZWHSSHBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Oc1ccc(C[C@@H]2N3[C@H](CN(Cc4cccc5ccccc45)C2=O)N(CCC3=O)C(=O)NCc6ccccc6)cc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNC(=O)N2CCC(=O)N3[C@@H]2CN(C(=O)[C@@H]3Cc4ccc(cc4)O)Cc5cccc6c5cccc6
CACTVS 3.385Oc1ccc(C[CH]2N3[CH](CN(Cc4cccc5ccccc45)C2=O)N(CCC3=O)C(=O)NCc6ccccc6)cc1
ACDLabs 12.01Oc1ccc(cc1)CC1C(=O)N(CC2N1C(=O)CCN2C(=O)NCc1ccccc1)Cc1cccc2ccccc21
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNC(=O)N2CCC(=O)N3C2CN(C(=O)C3Cc4ccc(cc4)O)Cc5cccc6c5cccc6
Name:(5R,6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(naphthalen-1-yl)methyl]-4,7-dioxohexahydro-2H-pyrazino[1,2-a]pyrimidine-1(6H)-carboxamide
ChEMBL: CHEMBL2312139
ZINC: ZINC000003960089
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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