Chemie Search results for query - Protein Data Bank Japan

English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

PDB Info pages Status search Chemie search: 44272 results BIRD

V45

V45
Name:	(2S)-2-{(5S)-5-[(3-chlorophenyl)methyl]-2-oxo-1,3-oxazolidin-3-yl}-4-methyl-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}pentanamide
Formula:	C23 H30 Cl N3 O5
SMILES:	C1(CN(C(O1)=O)C(CC(C)C)C(=O)NC(CC2CCNC2=O)C=O)Cc3cccc(c3)Cl
InChi:	InChI=1S/C23H30ClN3O5/c1-14(2)8-20(22(30)26-18(13-28)11-16-6-7-25-21(16)29)27-12-19(32-23(27)31)10-15-4-3-5-17(24)9-15/h3-5,9,13-14,16,18-20H,6-8,10-12H2,1-2H3,(H,25,29)(H,26,30)/t16-,18-,19?,20-/m0/s1
Definition date:	2017-07-14
Last modified:	2024-09-27
Release date:	2017-12-13
Identifier:	(2S)-2-{(5S)-5-[(3-chlorophenyl)methyl]-2-oxo-1,3-oxazolidin-3-yl}-4-methyl-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}pentanamide

IWW

IWW
Name:	[(E)-ethene-1,2-diylbis(3-chloro-4,1-phenylene)]diboronic acid
Formula:	C14 H12 B2 Cl2 O4
SMILES:	c1(cc(c(cc1)C=Cc2ccc(cc2Cl)B(O)O)Cl)B(O)O
InChi:	InChI=1S/C14H12B2Cl2O4/c17-13-7-11(15(19)20)5-3-9(13)1-2-10-4-6-12(16(21)22)8-14(10)18/h1-8,19-22H/b2-1+
Definition date:	2016-12-07
Last modified:	2024-09-27
Release date:	2017-09-27
Identifier:	[(E)-ethene-1,2-diylbis(3-chloro-4,1-phenylene)]diboronic acid

YMS

YMS
Name:	(1R,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1r,4S)-4-phenylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
Formula:	C26 H39 N3 O8 S
SMILES:	CC(C)CC(NC(=O)OC1CCC(CC1)c1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C26H39N3O8S/c1-16(2)14-21(24(31)28-22(25(32)38(34,35)36)15-19-12-13-27-23(19)30)29-26(33)37-20-10-8-18(9-11-20)17-6-4-3-5-7-17/h3-7,16,18-22,25,32H,8-15H2,1-2H3,(H,27,30)(H,28,31)(H,29,33)(H,34,35,36)/t18-,19-,20-,21-,22-,25+/m0/s1
Definition date:	2021-03-12
Last modified:	2024-09-27
Release date:	2021-03-24
Identifier:	(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1r,4S)-4-phenylcyclohexyl]oxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid

V46

V46
Name:	(1S,2S)-2-[(N-{[(3-chlorophenyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Formula:	C21 H30 Cl N3 O8 S
SMILES:	CC(C)CC(NC(=O)OCc1cccc(Cl)c1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C21H30ClN3O8S/c1-12(2)8-16(25-21(29)33-11-13-4-3-5-15(22)9-13)19(27)24-17(20(28)34(30,31)32)10-14-6-7-23-18(14)26/h3-5,9,12,14,16-17,20,28H,6-8,10-11H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/t14-,16-,17-,20-/m0/s1
Definition date:	2022-01-19
Last modified:	2024-09-27
Release date:	2022-05-04
Identifier:	(1S,2S)-2-[(N-{[(3-chlorophenyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

KJK

KJK
Name:	(3~{R})-3-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
Formula:	C19 H28 B N3 O5
SMILES:	NCCN[CH]1CC[CH](CC1)CC(=O)N[CH]2Cc3cccc(C(O)=O)c3OB2O
InChi:	InChI=1S/C19H28BN3O5/c21-8-9-22-14-6-4-12(5-7-14)10-17(24)23-16-11-13-2-1-3-15(19(25)26)18(13)28-20(16)27/h1-3,12,14,16,22,27H,4-11,21H2,(H,23,24)(H,25,26)/t12-,14-,16-/m0/s1
Definition date:	2019-05-24
Last modified:	2024-09-27
Release date:	2019-09-11
Identifier:	(3~{R})-3-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

TWQ

TWQ
Name:	3-[(3~{S})-3-methoxypiperidin-1-yl]-4-nitro-benzaldehyde
Formula:	C13 H16 N2 O4
SMILES:	CO[CH]1CCCN(C1)c2cc(C=O)ccc2[N](=O)=O
InChi:	InChI=1S/C13H16N2O4/c1-19-11-3-2-6-14(8-11)13-7-10(9-16)4-5-12(13)15(17)18/h4-5,7,9,11H,2-3,6,8H2,1H3/t11-/m0/s1
Definition date:	2021-01-14
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	3-[(3~{S})-3-methoxypiperidin-1-yl]-4-nitro-benzaldehyde

XQ2

XQ2
Name:	N-({4-[(2P)-2-(2-aminopyridin-3-yl)-5-phenyl-3H-imidazo[4,5-b]pyridin-3-yl]phenyl}methyl)-2-(2-fluoro-4-formyl-3-hydroxyphenyl)acetamide
Formula:	C33 H25 F N6 O3
SMILES:	O=Cc1ccc(CC(=O)NCc2ccc(cc2)n2c3nc(ccc3nc2c2cccnc2N)c2ccccc2)c(F)c1O
InChi:	InChI=1S/C33H25FN6O3/c34-29-22(10-11-23(19-41)30(29)43)17-28(42)37-18-20-8-12-24(13-9-20)40-32(25-7-4-16-36-31(25)35)39-27-15-14-26(38-33(27)40)21-5-2-1-3-6-21/h1-16,19,43H,17-18H2,(H2,35,36)(H,37,42)
Definition date:	2023-11-07
Last modified:	2024-09-27
Release date:	2024-09-04
Identifier:	N-({4-[(2P)-2-(2-aminopyridin-3-yl)-5-phenyl-3H-imidazo[4,5-b]pyridin-3-yl]phenyl}methyl)-2-(2-fluoro-4-formyl-3-hydroxyphenyl)acetamide

X9Z

X9Z
Name:	(1R,2S,5S)-N-[(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-(2-oxopyrrolidin-1-yl)butan-2-yl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
Formula:	C27 H40 F3 N5 O6
SMILES:	CC1(C)C2C(C(=O)NC(CN3CCCC3=O)C(O)C(=O)N3CCC3)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C
InChi:	InChI=1S/C27H40F3N5O6/c1-25(2,3)20(32-24(41)27(28,29)30)23(40)35-12-14-17(26(14,4)5)18(35)21(38)31-15(13-34-9-6-8-16(34)36)19(37)22(39)33-10-7-11-33/h14-15,17-20,37H,6-13H2,1-5H3,(H,31,38)(H,32,41)/t14-,15-,17-,18-,19+,20+/m0/s1
Definition date:	2022-11-08
Last modified:	2024-09-27
Release date:	2023-10-11
Identifier:	(1R,2S,5S)-N-[(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-(2-oxopyrrolidin-1-yl)butan-2-yl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

V48

V48
Name:	(5-methanoyl-2-nitro-phenyl) 2-(3-methoxyphenyl)ethanoate
Formula:	C16 H13 N O6
SMILES:	COc1cccc(CC(=O)Oc2cc(C=O)ccc2[N+]([O-])=O)c1
InChi:	InChI=1S/C16H13NO6/c1-22-13-4-2-3-11(7-13)9-16(19)23-15-8-12(10-18)5-6-14(15)17(20)21/h2-8,10H,9H2,1H3
Definition date:	2021-04-12
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	(5-methanoyl-2-nitro-phenyl) 2-(3-methoxyphenyl)ethanoate

YMV

YMV
Name:	(1S,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1r,4S)-4-phenylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
Formula:	C26 H39 N3 O8 S
SMILES:	CC(C)CC(NC(=O)OC1CCC(CC1)c1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C26H39N3O8S/c1-16(2)14-21(24(31)28-22(25(32)38(34,35)36)15-19-12-13-27-23(19)30)29-26(33)37-20-10-8-18(9-11-20)17-6-4-3-5-7-17/h3-7,16,18-22,25,32H,8-15H2,1-2H3,(H,27,30)(H,28,31)(H,29,33)(H,34,35,36)/t18-,19-,20-,21-,22-,25-/m0/s1
Definition date:	2021-03-12
Last modified:	2024-09-27
Release date:	2021-03-24
Identifier:	(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1r,4S)-4-phenylcyclohexyl]oxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid

WFD

WFD
Name:	1-[4-(4-{4-(4-methylpiperazin-1-yl)-6-[(3-methyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl}phenyl)piperidin-1-yl]prop-2-en-1-one
Formula:	C27 H34 N8 O
SMILES:	CN1CCN(CC1)c2nc(nc(c2)Nc3cc(C)nn3)c4ccc(cc4)C5CCN(CC5)C(/C=C)=O
InChi:	InChI=1S/C27H34N8O/c1-4-26(36)35-11-9-21(10-12-35)20-5-7-22(8-6-20)27-29-23(28-24-17-19(2)31-32-24)18-25(30-27)34-15-13-33(3)14-16-34/h4-8,17-18,21H,1,9-16H2,2-3H3,(H2,28,29,30,31,32)
Definition date:	2020-10-26
Last modified:	2024-09-27
Release date:	2021-02-10
Identifier:	1-[4-(4-{4-(4-methylpiperazin-1-yl)-6-[(3-methyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl}phenyl)piperidin-1-yl]prop-2-en-1-one

I2F

I2F
Name:	(2~{S},4~{R},5~{E})-5-[(5~{S})-5-azanyl-6-oxidanyl-hexyl]iminohexane-1,2,4-triol
Formula:	C12 H26 N2 O5
SMILES:	CC(=NCCCC[CH](N)C(O)O)[CH](O)C[CH](O)CO
InChi:	InChI=1S/C12H26N2O5/c1-8(11(17)6-9(16)7-15)14-5-3-2-4-10(13)12(18)19/h9-12,15-19H,2-7,13H2,1H3/b14-8+/t9-,10-,11+/m0/s1
Definition date:	2022-02-08
Last modified:	2024-09-27
Release date:	2023-02-08
Identifier:	(2~{S},4~{R},5~{E})-5-[(5~{S})-5-azanyl-6,6-bis(oxidanyl)hexyl]iminohexane-1,2,4-triol

ZQN

ZQN
Name:	N-(TERT-BUTYLOXYCARBONYL)-VALINE
Formula:	C10 H19 N O4
SMILES:	CC(C)[CH](NC(=O)OC(C)(C)C)C(O)=O
InChi:	InChI=1S/C10H19NO4/c1-6(2)7(8(12)13)11-9(14)15-10(3,4)5/h6-7H,1-5H3,(H,11,14)(H,12,13)/t7-/m0/s1
Synonyms:	N-BOC-VALINE
Definition date:	2024-01-22
Last modified:	2024-09-27
Release date:	2024-05-29
Identifier:	3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

K4Q

K4Q
Name:	[(2~{S})-2-azanyl-3-oxidanylidene-propyl] octanoate
Formula:	C11 H21 N O3
SMILES:	CCCCCCCC(=O)OC[CH](N)C=O
InChi:	InChI=1S/C11H21NO3/c1-2-3-4-5-6-7-11(14)15-9-10(12)8-13/h8,10H,2-7,9,12H2,1H3/t10-/m1/s1
Definition date:	2019-04-24
Last modified:	2024-09-27
Release date:	2021-03-10
Identifier:	[(2~{S})-2-azanyl-3-oxidanylidene-propyl] octanoate

JQO

JQO
Name:	(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-N-[(2S)-4-methyl-1-oxidanyl-pentan-2-yl]butanamide
Formula:	C17 H27 F N2 O4 S
SMILES:	CC(C)C[CH](CO)NC(=O)[CH](N[S](=O)(=O)c1ccc(F)cc1)C(C)C
InChi:	InChI=1S/C17H27FN2O4S/c1-11(2)9-14(10-21)19-17(22)16(12(3)4)20-25(23,24)15-7-5-13(18)6-8-15/h5-8,11-12,14,16,20-21H,9-10H2,1-4H3,(H,19,22)/t14-,16-/m0/s1
Definition date:	2022-05-07
Last modified:	2024-09-27
Release date:	2023-05-17
Identifier:	(2~{S})-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-~{N}-[(2~{S})-4-methyl-1-oxidanyl-pentan-2-yl]butanamide

PVA

PVA
Name:	1-AMINO-2-METHYL-PROPYLPHOSPHONIC ACID
Formula:	C4 H12 N O3 P
SMILES:	O=P(O)(O)C(N)C(C)C
InChi:	InChI=1S/C4H12NO3P/c1-3(2)4(5)9(6,7)8/h3-4H,5H2,1-2H3,(H2,6,7,8)/t4-/m1/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	[(1R)-1-amino-2-methylpropyl]phosphonic acid

YMY

YMY
Name:	(1R,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)methoxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
Formula:	C24 H43 N3 O8 S
SMILES:	CC(C)CC(NC(=O)OCC1CCC(CCC)CC1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C24H43N3O8S/c1-4-5-16-6-8-17(9-7-16)14-35-24(31)27-19(12-15(2)3)22(29)26-20(23(30)36(32,33)34)13-18-10-11-25-21(18)28/h15-20,23,30H,4-14H2,1-3H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t16-,17-,18-,19-,20-,23+/m0/s1
Definition date:	2021-03-12
Last modified:	2024-09-27
Release date:	2021-03-24
Identifier:	(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1s,4S)-4-propylcyclohexyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid

V4B

V4B
Name:	[5-methanoyl-2-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl] 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
Formula:	C15 H9 F3 N2 O5
SMILES:	Cc1nc(ccc1C(=O)Oc2cc(C=O)ccc2[N+]([O-])=O)C(F)(F)F
InChi:	InChI=1S/C15H9F3N2O5/c1-8-10(3-5-13(19-8)15(16,17)18)14(22)25-12-6-9(7-21)2-4-11(12)20(23)24/h2-7H,1H3
Definition date:	2021-04-12
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	(5-methanoyl-2-nitro-phenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate

KZ0

KZ0
Name:	2,4,6-tris(chloromethyl)-1,3,5-triazine
Formula:	C6 H6 Cl3 N3
SMILES:	ClCc1nc(CCl)nc(CCl)n1
InChi:	InChI=1S/C6H6Cl3N3/c7-1-4-10-5(2-8)12-6(3-9)11-4/h1-3H2
Synonyms:	Chemical crosslinker
Definition date:	2022-06-08
Last modified:	2024-09-27
Release date:	2023-06-28
Identifier:	2,4,6-tris(chloromethyl)-1,3,5-triazine

AVH

AVH
Name:	(1R,2R,4R)-4-ethenylcyclohexane-1,2-diol
Formula:	C8 H14 O2
SMILES:	C1(CCC(C=C)CC1O)O
InChi:	InChI=1S/C8H14O2/c1-2-6-3-4-7(9)8(10)5-6/h2,6-10H,1,3-5H2/t6-,7?,8-/m1/s1
Definition date:	2016-11-11
Last modified:	2024-09-27
Release date:	2017-10-11
Identifier:	(1R,2R,4R)-4-ethenylcyclohexane-1,2-diol

I2J

I2J
Name:	2-(2-aminoethoxy)ethan-1-ol
Formula:	C4 H11 N O2
SMILES:	NCCOCCO
InChi:	InChI=1S/C4H11NO2/c5-1-3-7-4-2-6/h6H,1-5H2
Definition date:	2022-01-07
Last modified:	2024-09-27
Release date:	2022-08-03
Identifier:	2-(2-aminoethoxy)ethan-1-ol

KZ1

KZ1
Name:	{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-5-oxo-4-[(2,3,5-trifluoro-4-hydroxyphenyl)methylidene]-4,5-dihydro-1H-imidazol-1-yl}acetic acid
Formula:	C14 H12 F3 N3 O4 S
SMILES:	NC(CS)C1=N/C(C(N1CC(=O)O)=O)=Cc2c(c(c(c(c2)F)O)F)F
InChi:	InChI=1S/C14H12F3N3O4S/c15-6-1-5(10(16)11(17)12(6)23)2-8-14(24)20(3-9(21)22)13(19-8)7(18)4-25/h1-2,7,23,25H,3-4,18H2,(H,21,22)/b8-2-/t7-/m0/s1
Synonyms:	CHROMOPHORE (CYS-TYR-GLY)-(2,3,5-F3Y)
Definition date:	2019-01-25
Last modified:	2024-09-27
Release date:	2019-06-12
Identifier:	{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-5-oxo-4-[(2,3,5-trifluoro-4-hydroxyphenyl)methylidene]-4,5-dihydro-1H-imidazol-1-yl}acetic acid

A30

A30
Name:	O-ethyl-L-tyrosine
Formula:	C11 H15 N O3
SMILES:	CCOc1ccc(cc1)CC(N)C(=O)O
InChi:	InChI=1S/C11H15NO3/c1-2-15-9-5-3-8(4-6-9)7-10(12)11(13)14/h3-6,10H,2,7,12H2,1H3,(H,13,14)/t10-/m0/s1
Definition date:	2021-11-04
Last modified:	2024-09-27
Release date:	2022-06-01
Identifier:	O-ethyl-L-tyrosine

XA6

XA6
Name:	(2S)-3-(4-aminocarbonylphenyl)-2-azanyl-propanoic acid
Formula:	C10 H12 N2 O3
SMILES:	N[CH](Cc1ccc(cc1)C(N)=O)C(O)=O
InChi:	InChI=1S/C10H12N2O3/c11-8(10(14)15)5-6-1-3-7(4-2-6)9(12)13/h1-4,8H,5,11H2,(H2,12,13)(H,14,15)/t8-/m0/s1
Definition date:	2021-04-01
Last modified:	2024-09-27
Release date:	2021-12-15
Identifier:	(2~{S})-3-(4-aminocarbonylphenyl)-2-azanyl-propanoic acid

PVE

PVE
Name:	(1S)-1-CARBOXY-5-[(3-CARBOXYPROPANOYL)AMINO]-8,9-DIHYDROXY-1,2,3,4-TETRAHYDROPYRIMIDO[1,2-A]QUINOLIN-11-IUM
Formula:	C17 H18 N3 O7
SMILES:	O=C(O)CCC(=O)Nc1cc3c([n+]2c1NCCC2C(=O)O)cc(O)c(O)c3
InChi:	InChI=1S/C17H17N3O7/c21-12-6-8-5-9(19-14(23)1-2-15(24)25)16-18-4-3-10(17(26)27)20(16)11(8)7-13(12)22/h5-7,10H,1-4H2,(H5,18,19,21,22,23,24,25,26,27)/p+1/t10-/m0/s1
Definition date:	2008-10-14
Last modified:	2024-09-27
Identifier:	(1S)-1-carboxy-5-[(3-carboxypropanoyl)amino]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium

<7 8 9 10 11 12 131415 16 17 18 19 20 21 22 >

227344

PDB entries from 2024-11-13

PDB statistics

PDBj update info

Contact PDBj

numon