English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

SM9

Summary

Name:	N-(2-ethoxyethyl)-N-{(2S)-2-hydroxy-3-[(5R)-2-(quinazolin-4-yl)-2,7-diazaspiro[4.5]dec-7-yl]propyl}-2,6-dimethylbenzenesulfonamide
Formula:	C31 H43 N5 O4 S
Formal charge:	0
Formula weight:	581.769 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(2-ethoxyethyl)-N-{(2S)-2-hydroxy-3-[(5R)-2-(quinazolin-4-yl)-2,7-diazaspiro[4.5]dec-7-yl]propyl}-2,6-dimethylbenzenesulfonamide
OpenEye OEToolkits	1.7.0	N-(2-ethoxyethyl)-N-[(2S)-2-hydroxy-3-[(2S,5R,7S)-2-quinazolin-4-yl-2,7-diazaspiro[4.5]decan-7-yl]propyl]-2,6-dimethyl-benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(c1c(cccc1C)C)N(CCOCC)CC(O)CN5CCCC4(CCN(c3ncnc2c3cccc2)C4)C5
SMILES_CANONICAL	CACTVS	3.370	CCOCCN(C[C@@H](O)CN1CCC[C@@]2(CCN(C2)c3ncnc4ccccc34)C1)[S](=O)(=O)c5c(C)cccc5C
SMILES	CACTVS	3.370	CCOCCN(C[CH](O)CN1CCC[C]2(CCN(C2)c3ncnc4ccccc34)C1)[S](=O)(=O)c5c(C)cccc5C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CCOCCN(C[C@H](C[N@]1CCC[C@]2(C1)CC[N@@](C2)c3c4ccccc4ncn3)O)S(=O)(=O)c5c(cccc5C)C
SMILES	OpenEye OEToolkits	1.7.0	CCOCCN(CC(CN1CCCC2(C1)CCN(C2)c3c4ccccc4ncn3)O)S(=O)(=O)c5c(cccc5C)C
InChI	InChI	1.03	InChI=1S/C31H43N5O4S/c1-4-40-18-17-36(41(38,39)29-24(2)9-7-10-25(29)3)20-26(37)19-34-15-8-13-31(21-34)14-16-35(22-31)30-27-11-5-6-12-28(27)32-23-33-30/h5-7,9-12,23,26,37H,4,8,13-22H2,1-3H3/t26-,31+/m0/s1
InChIKey	InChI	1.03	ABPGHPHYGKUEIO-SUYBVONHSA-N

222415

PDB entries from 2024-07-10

PDB statistics

PDBj update info

Contact PDBj

numon