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2I8

2I8
Name:	3-(1~{H}-indazol-3-yl)-~{N}-[[1-(2-methylphenyl)-1,2,3-triazol-4-yl]methyl]-5-(propanoylamino)benzamide
Formula:	C27 H25 N7 O2
SMILES:	CCC(=O)Nc1cc(cc(c1)c2n[nH]c3ccccc23)C(=O)NCc4cn(nn4)c5ccccc5C
InChi:	InChI=1S/C27H25N7O2/c1-3-25(35)29-20-13-18(26-22-9-5-6-10-23(22)31-32-26)12-19(14-20)27(36)28-15-21-16-34(33-30-21)24-11-7-4-8-17(24)2/h4-14,16H,3,15H2,1-2H3,(H,28,36)(H,29,35)(H,31,32)
Definition date:	2021-06-15
Last modified:	2024-09-27
Release date:	2022-07-20
Identifier:	3-(1~{H}-indazol-3-yl)-~{N}-[[1-(2-methylphenyl)-1,2,3-triazol-4-yl]methyl]-5-(propanoylamino)benzamide

2I9

2I9
Name:	(~{Z})-4-[2-[4-[[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]oxy]phenoxy]ethylamino]-~{N},~{N}-dimethyl-but-2-enamide
Formula:	C28 H28 N2 O5 S
SMILES:	CN(C)C(=O)C=CCNCCOc1ccc(Oc2c(sc3cc(O)ccc23)c4ccc(O)cc4)cc1
InChi:	InChI=1S/C28H28N2O5S/c1-30(2)26(33)4-3-15-29-16-17-34-22-10-12-23(13-11-22)35-27-24-14-9-21(32)18-25(24)36-28(27)19-5-7-20(31)8-6-19/h3-14,18,29,31-32H,15-17H2,1-2H3/b4-3-
Definition date:	2022-01-27
Last modified:	2024-09-27
Release date:	2023-01-25
Identifier:	(~{Z})-4-[2-[4-[[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]oxy]phenoxy]ethylamino]-~{N},~{N}-dimethyl-but-2-enamide

2IE

2IE
Name:	2-(4-phenoxyphenoxy)-5-[(3R)-1-(prop-2-enoyl)piperidin-3-yl]pyridine-3-carboxamide
Formula:	C26 H27 N3 O4
SMILES:	O=C(CC)N1CCCC(C1)c1cc(C(N)=O)c(Oc2ccc(Oc3ccccc3)cc2)nc1
InChi:	InChI=1S/C26H27N3O4/c1-2-24(30)29-14-6-7-18(17-29)19-15-23(25(27)31)26(28-16-19)33-22-12-10-21(11-13-22)32-20-8-4-3-5-9-20/h3-5,8-13,15-16,18H,2,6-7,14,17H2,1H3,(H2,27,31)/t18-/m0/s1
Definition date:	2021-06-28
Last modified:	2024-09-27
Release date:	2021-10-06
Identifier:	2-(4-phenoxyphenoxy)-5-[(3R)-1-propanoylpiperidin-3-yl]pyridine-3-carboxamide

VME

VME
Name:	METHYL L-VALINATE
Formula:	C6 H13 N O2
SMILES:	O=C(OC)C(N)C(C)C
InChi:	InChI=1S/C6H13NO2/c1-4(2)5(7)6(8)9-3/h4-5H,7H2,1-3H3/t5-/m0/s1
Synonyms:	O-METHYLVALINE
Definition date:	2006-11-11
Last modified:	2024-09-27
Identifier:	methyl L-valinate

2II

2II
Name:	2-methyl-5-[[3-[1-[(3~{S})-1-propanoylpyrrolidin-3-yl]-4-pyridin-4-yl-pyrazol-3-yl]phenoxy]methyl]-3~{H}-isoindol-1-one
Formula:	C31 H31 N5 O3
SMILES:	CCC(=O)N1CC[CH](C1)n2cc(c3ccncc3)c(n2)c4cccc(OCc5ccc6c(CN(C)C6=O)c5)c4
InChi:	InChI=1S/C31H31N5O3/c1-3-29(37)35-14-11-25(18-35)36-19-28(22-9-12-32-13-10-22)30(33-36)23-5-4-6-26(16-23)39-20-21-7-8-27-24(15-21)17-34(2)31(27)38/h4-10,12-13,15-16,19,25H,3,11,14,17-18,20H2,1-2H3/t25-/m0/s1
Definition date:	2023-07-11
Last modified:	2024-09-27
Release date:	2024-06-05
Identifier:	2-methyl-5-[[3-[1-[(3~{S})-1-propanoylpyrrolidin-3-yl]-4-pyridin-4-yl-pyrazol-3-yl]phenoxy]methyl]-3~{H}-isoindol-1-one

2IJ

2IJ
Name:	5-{(3S)-1-[(Z)-iminomethyl]piperidin-3-yl}-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
Formula:	C24 H24 N4 O3
SMILES:	N=CN1CCCC(C1)c1cc(C(N)=O)c(Oc2ccc(Oc3ccccc3)cc2)nc1
InChi:	InChI=1S/C24H24N4O3/c25-16-28-12-4-5-17(15-28)18-13-22(23(26)29)24(27-14-18)31-21-10-8-20(9-11-21)30-19-6-2-1-3-7-19/h1-3,6-11,13-14,16-17,25H,4-5,12,15H2,(H2,26,29)/b25-16-/t17-/m1/s1
Definition date:	2021-06-29
Last modified:	2024-09-27
Release date:	2021-10-06
Identifier:	5-{(3S)-1-[(Z)-iminomethyl]piperidin-3-yl}-2-(4-phenoxyphenoxy)pyridine-3-carboxamide

VMM

VMM
Name:	ETX0462 (Bound form)
Formula:	C10 H16 N6 O7 S
SMILES:	c12cnn(C)c1C(C(NC)=NO)N(C(=O)O)CC2NOS(=O)(O)=O
InChi:	InChI=1S/C10H16N6O7S/c1-11-9(13-19)8-7-5(3-12-15(7)2)6(4-16(8)10(17)18)14-23-24(20,21)22/h3,6,8,14,19H,4H2,1-2H3,(H,11,13)(H,17,18)(H,20,21,22)/t6-,8-/m0/s1
Synonyms:	(4R,7S)-7-(N'-hydroxy-N-methylcarbamimidoyl)-1-methyl-4-[(sulfooxy)amino]-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridine-6-carboxylic acid
Definition date:	2020-08-27
Last modified:	2024-09-27
Release date:	2021-05-26
Identifier:	(4R,7S)-7-(N'-hydroxy-N-methylcarbamimidoyl)-1-methyl-4-[(sulfooxy)amino]-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridine-6-carboxylic acid

2IX

2IX
Name:	N-[2-(4-{4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}piperazin-1-yl)-2-oxoethyl]-N-methyl-1-(prop-2-enoyl)piperidine-4-carboxamide
Formula:	C28 H37 F2 N11 O4
SMILES:	C=CC(=O)N1CCC(CC1)C(=O)N(C)CC(=O)N1CCN(CC1)c1nc(nc(n1)c1cnc(N)nc1C(F)F)N1CCOCC1
InChi:	InChI=1S/C28H37F2N11O4/c1-3-20(42)38-6-4-18(5-7-38)25(44)37(2)17-21(43)39-8-10-40(11-9-39)27-34-24(19-16-32-26(31)33-22(19)23(29)30)35-28(36-27)41-12-14-45-15-13-41/h3,16,18,23H,1,4-15,17H2,2H3,(H2,31,32,33)
Definition date:	2021-06-30
Last modified:	2024-09-27
Release date:	2022-04-06
Identifier:	N-[2-(4-{4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}piperazin-1-yl)-2-oxoethyl]-N-methyl-1-(prop-2-enoyl)piperidine-4-carboxamide

VMX

VMX
Name:	5'-{[(3-aminopropyl)sulfonyl]amino}-5'-deoxyadenosine
Formula:	C13 H21 N7 O5 S
SMILES:	NCCC[S](=O)(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
InChi:	InChI=1S/C13H21N7O5S/c14-2-1-3-26(23,24)19-4-7-9(21)10(22)13(25-7)20-6-18-8-11(15)16-5-17-12(8)20/h5-7,9-10,13,19,21-22H,1-4,14H2,(H2,15,16,17)/t7-,9-,10-,13-/m1/s1
Definition date:	2009-12-30
Last modified:	2024-09-27
Identifier:	N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl]-3-azanyl-propane-1-sulfonamide

2JC

2JC
Name:	N-ethylglycine
Formula:	C4 H9 N O2
SMILES:	O=C(O)CNCC
InChi:	InChI=1S/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7)
Definition date:	2013-10-28
Last modified:	2024-09-27
Release date:	2013-11-06
Identifier:	N-ethylglycine

2JF

2JF
Name:	(2S)-2-amino-3-oxopropyl 4-{[(2S)-2-hydroxy-4-methylpentanoyl]amino}butanoate
Formula:	C13 H24 N2 O5
SMILES:	O=CC(N)COC(=O)CCCNC(=O)C(O)CC(C)C
InChi:	InChI=1S/C13H24N2O5/c1-9(2)6-11(17)13(19)15-5-3-4-12(18)20-8-10(14)7-16/h7,9-11,17H,3-6,8,14H2,1-2H3,(H,15,19)/t10-,11+/m1/s1
Definition date:	2013-10-29
Last modified:	2024-09-27
Release date:	2014-02-19
Identifier:	(2S)-2-amino-3-oxopropyl 4-{[(2S)-2-hydroxy-4-methylpentanoyl]amino}butanoate

2JG

2JG
Name:	(2S)-2-amino-3-oxopropyl hexanoate
Formula:	C9 H17 N O3
SMILES:	O=CC(N)COC(=O)CCCCC
InChi:	InChI=1S/C9H17NO3/c1-2-3-4-5-9(12)13-7-8(10)6-11/h6,8H,2-5,7,10H2,1H3/t8-/m1/s1
Definition date:	2013-10-29
Last modified:	2024-09-27
Release date:	2014-02-19
Identifier:	(2S)-2-amino-3-oxopropyl hexanoate

2JH

2JH
Name:	3-cyclobutyl-L-alanine
Formula:	C7 H13 N O2
SMILES:	O=C(O)C(N)CC1CCC1
InChi:	InChI=1S/C7H13NO2/c8-6(7(9)10)4-5-2-1-3-5/h5-6H,1-4,8H2,(H,9,10)/t6-/m0/s1
Definition date:	2013-10-31
Last modified:	2024-09-27
Release date:	2013-11-20
Identifier:	3-cyclobutyl-L-alanine

2JN

2JN
Name:	2-methyl-D-norleucine
Formula:	C7 H15 N O2
SMILES:	O=C(O)C(N)(CCCC)C
InChi:	InChI=1S/C7H15NO2/c1-3-4-5-7(2,8)6(9)10/h3-5,8H2,1-2H3,(H,9,10)/t7-/m1/s1
Definition date:	2013-11-01
Last modified:	2024-09-27
Release date:	2014-02-19
Identifier:	2-methyl-D-norleucine

TO4

TO4
Name:	propan-2-yl (R)-dodec-11-en-1-ylphosphonofluoridate
Formula:	C15 H30 F O2 P
SMILES:	P(CCCCCCCCCC[C@H]=C)(F)(=O)OC(C)C
InChi:	InChI=1S/C15H30FO2P/c1-4-5-6-7-8-9-10-11-12-13-14-19(16,17)18-15(2)3/h4,15H,1,5-14H2,2-3H3/t19-/m1/s1
Synonyms:	11-dodecenyl-phosphonofluoridic acid 1-methylethyl ester
Definition date:	2020-03-25
Last modified:	2024-09-27
Release date:	2020-04-08
Identifier:	propan-2-yl (R)-dodec-11-en-1-ylphosphonofluoridate

2JX

2JX
Name:	5-[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]-2,4-dihydro-3H-1,2,4-triazole-3-thione
Formula:	C10 H9 N3 O2 S
SMILES:	S=C1NN=C(N1)C2Oc3ccccc3OC2
InChi:	InChI=1S/C10H9N3O2S/c16-10-11-9(12-13-10)8-5-14-6-3-1-2-4-7(6)15-8/h1-4,8H,5H2,(H2,11,12,13,16)/t8-/m0/s1
Definition date:	2013-11-13
Last modified:	2024-09-27
Release date:	2014-09-17
Identifier:	5-[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]-2,4-dihydro-3H-1,2,4-triazole-3-thione

2K3

2K3
Name:	3-OXO-5-METHYLHEXANOIC ACID
Formula:	C7 H12 O3
SMILES:	O=C(CC(C)C)CC(=O)O
InChi:	InChI=1S/C7H12O3/c1-5(2)3-6(8)4-7(9)10/h5H,3-4H2,1-2H3,(H,9,10)
Definition date:	2012-02-29
Last modified:	2024-09-27
Release date:	2017-07-05
Identifier:	5-methyl-3-oxohexanoic acid

TOO

TOO
Name:	(4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide bound form
Formula:	C61 H81 N13 O7
SMILES:	CC(NC)C(=O)NC(C1CCCCC1)C(=O)N1CC(CC1C(=O)NC1CCCc2ccccc21)NC(=O)COCCN1CCN(CC1)CCCC(=O)N1CCCC(C1)n1nc(c2c(N)ncnc21)c1ccc(Oc2ccccc2)cc1
InChi:	InChI=1S/C61H81N13O7/c1-41(63-2)59(77)68-56(43-15-5-3-6-16-43)61(79)73-37-45(36-51(73)60(78)67-50-22-11-17-42-14-9-10-21-49(42)50)66-52(75)39-80-35-34-71-32-30-70(31-33-71)28-13-23-53(76)72-29-12-18-46(38-72)74-58-54(57(62)64-40-65-58)55(69-74)44-24-26-48(27-25-44)81-47-19-7-4-8-20-47/h4,7-10,14,19-21,24-27,40-41,43,45-46,50-51,56,63H,3,5-6,11-13,15-18,22-23,28-39H2,1-2H3,(H,66,75)(H,67,78)(H,68,77)(H2,62,64,65)/t41-,45-,46-,50-,51+,56+/m1/s1
Definition date:	2022-07-27
Last modified:	2024-09-27
Release date:	2023-03-08
Identifier:	(4R)-4-(2-{2-[4-(4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobutyl)piperazin-1-yl]ethoxy}acetamido)-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide

TOQ

TOQ
Name:	6,7-dihydroxy-L-tryptophan
Formula:	C11 H12 N2 O4
SMILES:	O=C(O)C(N)Cc2c1ccc(O)c(O)c1nc2
InChi:	InChI=1S/C11H12N2O4/c12-7(11(16)17)3-5-4-13-9-6(5)1-2-8(14)10(9)15/h1-2,4,7,13-15H,3,12H2,(H,16,17)/t7-/m0/s1
Definition date:	2011-07-22
Last modified:	2024-09-27
Identifier:	6,7-dihydroxy-L-tryptophan

2KK

2KK
Name:	N~6~-(4-fluorobenzoyl)-L-lysine
Formula:	C13 H17 F N2 O3
SMILES:	O=C(c1ccc(F)cc1)NCCCCC(C(=O)O)N
InChi:	InChI=1S/C13H17FN2O3/c14-10-6-4-9(5-7-10)12(17)16-8-2-1-3-11(15)13(18)19/h4-7,11H,1-3,8,15H2,(H,16,17)(H,18,19)/t11-/m0/s1
Definition date:	2013-11-21
Last modified:	2024-09-27
Release date:	2014-10-01
Identifier:	N~6~-(4-fluorobenzoyl)-L-lysine

TOX

TOX
Name:	1-hydroperoxy-L-tryptophan
Formula:	C11 H12 N2 O4
SMILES:	O=C(O)C(N)Cc2c1ccccc1n(OO)c2
InChi:	InChI=1S/C11H12N2O4/c12-9(11(14)15)5-7-6-13(17-16)10-4-2-1-3-8(7)10/h1-4,6,9,16H,5,12H2,(H,14,15)/t9-/m0/s1
Definition date:	2006-08-21
Last modified:	2024-09-27
Identifier:	1-hydroperoxy-L-tryptophan

TOZ

TOZ
Name:	2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1,3-oxazole-4-carboxylic acid
Formula:	C8 H7 N3 O3 S
SMILES:	NCc1scc(n1)c2occ(n2)C(O)=O
InChi:	InChI=1S/C8H7N3O3S/c9-1-6-10-5(3-15-6)7-11-4(2-14-7)8(12)13/h2-3H,1,9H2,(H,12,13)
Definition date:	2018-06-04
Last modified:	2024-09-27
Release date:	2019-01-30
Identifier:	2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1,3-oxazole-4-carboxylic acid

2KP

2KP
Name:	N~6~-(4-bromobenzoyl)-L-lysine
Formula:	C13 H17 Br N2 O3
SMILES:	O=C(c1ccc(Br)cc1)NCCCCC(C(=O)O)N
InChi:	InChI=1S/C13H17BrN2O3/c14-10-6-4-9(5-7-10)12(17)16-8-2-1-3-11(15)13(18)19/h4-7,11H,1-3,8,15H2,(H,16,17)(H,18,19)/t11-/m0/s1
Definition date:	2013-11-21
Last modified:	2024-09-27
Release date:	2014-10-01
Identifier:	N~6~-(4-bromobenzoyl)-L-lysine

TP2

TP2
Name:	N-[TOSYL-D-PROLINYL]AMINO-ETHANETHIOL
Formula:	C14 H20 N2 O3 S2
SMILES:	O=C(NCCS)C2N(S(=O)(=O)c1ccc(cc1)C)CCC2
InChi:	InChI=1S/C14H20N2O3S2/c1-11-4-6-12(7-5-11)21(18,19)16-9-2-3-13(16)14(17)15-8-10-20/h4-7,13,20H,2-3,8-10H2,1H3,(H,15,17)/t13-/m1/s1
Definition date:	2000-06-13
Last modified:	2024-09-27
Identifier:	1-[(4-methylphenyl)sulfonyl]-N-(2-sulfanylethyl)-D-prolinamide

2KT

2KT
Name:	2-KETOBUTYRIC ACID
Formula:	C4 H6 O3
SMILES:	O=C(C(=O)O)CC
InChi:	InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)
Synonyms:	2-OXOBUTANOIC ACID
Definition date:	2003-12-10
Last modified:	2024-09-27
Identifier:	2-oxobutanoic acid

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