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

M1N

Summary

Name:	(1R)-3-METHYL-1-{[N-(MORPHOLIN-4-YLCARBONYL)-3-(1-NAPHTHYL)-D-ALANYL]AMINO}BUTYLBORONIC ACID
Synonyms:	N-(4-MORPHOLINE)CARBONYL-B-(1-NAPHTHYL)-L-ALANINE-L-LEUCINE BORONIC ACID
Formula:	C23 H32 B N3 O5
Formal charge:	0
Formula weight:	441.328 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	[(1R)-3-methyl-1-({(2R)-2-[(morpholin-4-ylcarbonyl)amino]-3-naphthalen-1-ylpropanoyl}amino)butyl]boronic acid (non-preferred name)
OpenEye OEToolkits	1.5.0	[(1R)-3-methyl-1-[[(2R)-2-(morpholin-4-ylcarbonylamino)-3-naphthalen-1-yl-propanoyl]amino]butyl]boronic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NC(C(=O)NC(B(O)O)CC(C)C)Cc2c1ccccc1ccc2)N3CCOCC3
SMILES_CANONICAL	CACTVS	3.341	CC(C)C[C@H](NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)N3CCOCC3)B(O)O
SMILES	CACTVS	3.341	CC(C)C[CH](NC(=O)[CH](Cc1cccc2ccccc12)NC(=O)N3CCOCC3)B(O)O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	B([C@H](CC(C)C)NC(=O)[C@@H](Cc1cccc2c1cccc2)NC(=O)N3CCOCC3)(O)O
SMILES	OpenEye OEToolkits	1.5.0	B(C(CC(C)C)NC(=O)C(Cc1cccc2c1cccc2)NC(=O)N3CCOCC3)(O)O
InChI	InChI	1.03	InChI=1S/C23H32BN3O5/c1-16(2)14-21(24(30)31)26-22(28)20(25-23(29)27-10-12-32-13-11-27)15-18-8-5-7-17-6-3-4-9-19(17)18/h3-9,16,20-21,30-31H,10-15H2,1-2H3,(H,25,29)(H,26,28)/t20-,21+/m1/s1
InChIKey	InChI	1.03	MQMHIOPMTAJOHV-RTWAWAEBSA-N

222415

건을2024-07-10부터공개중

PDB statistics

PDBj update info

Contact PDBj

numon