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BioLiP

PDB CCD ID: SN8
Number of entries in BioLiP: 0
Chemical formula: C30 H47 N5 O
InChI: InChI=1S/C30H47N5O/c1-21-4-13-29-27(20-21)28(16-19-35(29)3)32-24-7-5-22(6-8-24)30(36)33-25-11-9-23(10-12-25)31-26-14-17-34(2)18-15-26/h4,13,16,20,22-26,31-32H,5-12,14-15,17-19H2,1-3H3,(H,33,36)/t22?,23-,24?,25+
InChIKey: VJDMGOLLSXKCPI-DHBIPOTOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccc2c(c1)C(=CCN2C)NC3CCC(CC3)C(=O)NC4CCC(CC4)NC5CCN(CC5)C
CACTVS 3.341CN1CCC(CC1)N[C@@H]2CC[C@@H](CC2)NC(=O)[C@@H]3CC[C@H](CC3)NC4=CCN(C)c5ccc(C)cc45
CACTVS 3.341CN1CCC(CC1)N[CH]2CC[CH](CC2)NC(=O)[CH]3CC[CH](CC3)NC4=CCN(C)c5ccc(C)cc45
ACDLabs 10.04O=C(NC2CCC(NC1CCN(C)CC1)CC2)C5CCC(NC=4c3cc(ccc3N(C)CC=4)C)CC5
Name:1,6-DIMETHYL-4-(4-(4-(1-METHYLPYRIDINIUM-4-YLAMINO)PHENYLCARBAMOYL)PHENYLAMINO)QUINOLINIUM;
SN8315
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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