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U54

U54
Name:	(1S,2R,3R,4R,5R)-5-[8-[4-(4-azanylbutyl)-1,2,3-triazol-1-yl]octylamino]-4-(hydroxymethyl)cyclohexane-1,2,3-triol
Formula:	C21 H41 N5 O4
SMILES:	NCCCCc1cn(CCCCCCCCN[CH]2C[CH](O)[CH](O)[CH](O)[CH]2CO)nn1
InChi:	InChI=1S/C21H41N5O4/c22-10-6-5-9-16-14-26(25-24-16)12-8-4-2-1-3-7-11-23-18-13-19(28)21(30)20(29)17(18)15-27/h14,17-21,23,27-30H,1-13,15,22H2/t17-,18+,19-,20+,21+/m0/s1
Definition date:	2023-01-25
Last modified:	2024-09-27
Release date:	2023-09-13
Identifier:	(1~{S},2~{R},3~{R},4~{R},5~{R})-5-[8-[4-(4-azanylbutyl)-1,2,3-triazol-1-yl]octylamino]-4-(hydroxymethyl)cyclohexane-1,2,3-triol

ZMP

ZMP
Name:	S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] tetradecanethioate
Formula:	C25 H49 N2 O8 P S
SMILES:	OP(=O)(OCC(C(C(NCCC(=O)NCCSC(=O)CCCCCCCCCCCCC)=O)O)(C)C)O
InChi:	InChI=1S/C25H49N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(29)37-19-18-26-21(28)16-17-27-24(31)23(30)25(2,3)20-35-36(32,33)34/h23,30H,4-20H2,1-3H3,(H,26,28)(H,27,31)(H2,32,33,34)/t23-/m1/s1
Definition date:	2008-09-19
Last modified:	2024-09-27
Identifier:	S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] tetradecanethioate

XL6

XL6
Name:	N-[2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)-3-methylphenyl]propanamide
Formula:	C23 H24 Cl2 N4 O4
SMILES:	c1(OC)c(Cl)c(c(c(c1)OC)Cl)COc2cnc(nc2)Nc3c(NC(CC)=O)cccc3C
InChi:	InChI=1S/C23H24Cl2N4O4/c1-5-19(30)28-16-8-6-7-13(2)22(16)29-23-26-10-14(11-27-23)33-12-15-20(24)17(31-3)9-18(32-4)21(15)25/h6-11H,5,12H2,1-4H3,(H,28,30)(H,26,27,29)
Definition date:	2017-10-28
Last modified:	2024-09-27
Release date:	2019-07-10
Identifier:	N-[2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)-3-methylphenyl]propanamide

XL7

XL7
Name:	N-[3-chloro-2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)-5-fluorophenyl]propanamide
Formula:	C22 H20 Cl3 F N4 O4
SMILES:	c1(cc(c(c(c1Cl)COc2cnc(nc2)Nc3c(NC(CC)=O)cc(cc3Cl)F)Cl)OC)OC
InChi:	InChI=1S/C22H20Cl3FN4O4/c1-4-18(31)29-15-6-11(26)5-14(23)21(15)30-22-27-8-12(9-28-22)34-10-13-19(24)16(32-2)7-17(33-3)20(13)25/h5-9H,4,10H2,1-3H3,(H,29,31)(H,27,28,30)
Definition date:	2017-11-05
Last modified:	2024-09-27
Release date:	2019-07-10
Identifier:	N-[3-chloro-2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)-5-fluorophenyl]propanamide

ZMQ

ZMQ
Name:	S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (9Z)-hexadec-9-enethioate
Formula:	C27 H51 N2 O8 P S
SMILES:	OP(=O)(OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCC=C/CCCCCC)O
InChi:	InChI=1S/C27H51N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(31)39-21-20-28-23(30)18-19-29-26(33)25(32)27(2,3)22-37-38(34,35)36/h9-10,25,32H,4-8,11-22H2,1-3H3,(H,28,30)(H,29,33)(H2,34,35,36)/b10-9-/t25-/m1/s1
Definition date:	2008-09-19
Last modified:	2024-09-27
Identifier:	S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (9Z)-hexadec-9-enethioate

SWW

SWW
Name:	(2~{S})-2-azanyl-3-(2-hydroxyethylsulfanyl)propanoic acid
Formula:	C5 H11 N O3 S
SMILES:	N[CH](CSCCO)C(O)=O
InChi:	InChI=1S/C5H11NO3S/c6-4(5(8)9)3-10-2-1-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m1/s1
Synonyms:	S-(2-hydroxyethyl)-D-cysteine
Definition date:	2020-12-02
Last modified:	2024-09-27
Release date:	2022-01-12
Identifier:	(2~{S})-2-azanyl-3-(2-hydroxyethylsulfanyl)propanoic acid

XL8

XL8
Name:	N-[3,5-dichloro-2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)phenyl]propanamide
Formula:	C22 H20 Cl4 N4 O4
SMILES:	c1(c(Cl)c(c(c(c1)OC)Cl)COc3cnc(Nc2c(cc(cc2NC(CC)=O)Cl)Cl)nc3)OC
InChi:	InChI=1S/C22H20Cl4N4O4/c1-4-18(31)29-15-6-11(23)5-14(24)21(15)30-22-27-8-12(9-28-22)34-10-13-19(25)16(32-2)7-17(33-3)20(13)26/h5-9H,4,10H2,1-3H3,(H,29,31)(H,27,28,30)
Definition date:	2017-11-05
Last modified:	2024-09-27
Release date:	2019-07-10
Identifier:	N-[3,5-dichloro-2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)phenyl]propanamide

3WS

3WS
Name:	N,2-dimethyl-L-alanine
Formula:	C5 H11 N O2
SMILES:	O=C(O)C(NC)(C)C
InChi:	InChI=1S/C5H11NO2/c1-5(2,6-3)4(7)8/h6H,1-3H3,(H,7,8)
Definition date:	2014-12-01
Last modified:	2024-09-27
Release date:	2015-03-25
Identifier:	N,2-dimethyl-L-alanine

S3H

S3H
Name:	trisulfane
Formula:	H2 S3
SMILES:	SSS
InChi:	InChI=1S/H2S3/c1-3-2/h1-2H
Definition date:	2009-05-11
Last modified:	2024-09-27
Identifier:	trisulfane

YYZ

YYZ
Name:	(2E)-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enoic acid
Formula:	C9 H6 Cl2 O3
SMILES:	C([C@H]=Cc1cc(Cl)c(O)c(c1)Cl)(O)=O
InChi:	InChI=1S/C9H6Cl2O3/c10-6-3-5(1-2-8(12)13)4-7(11)9(6)14/h1-4,14H,(H,12,13)/b2-1+
Definition date:	2018-09-18
Last modified:	2024-09-27
Release date:	2019-05-29
Identifier:	(2E)-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enoic acid

SJ1

SJ1
Name:	N-(ISOBUTOXYCARBONYL)-D-SERYL-N-((1S)-4-{[AMINO(IMINO)METHYL]AMINO}-1-FORMYLBUTYL)-L-ALANINAMIDE
Formula:	C17 H32 N6 O6
SMILES:	O=C(NC(C(=O)NC(C=O)CCCNC(=[N@H])N)C)C(NC(=O)OCC(C)C)CO
InChi:	InChI=1S/C17H32N6O6/c1-10(2)9-29-17(28)23-13(8-25)15(27)21-11(3)14(26)22-12(7-24)5-4-6-20-16(18)19/h7,10-13,25H,4-6,8-9H2,1-3H3,(H,21,27)(H,22,26)(H,23,28)(H4,18,19,20)/t11-,12-,13+/m0/s1
Definition date:	2004-06-15
Last modified:	2024-09-27
Identifier:	N-[(2-methylpropoxy)carbonyl]-D-seryl-N-[(1S)-4-carbamimidamido-1-formylbutyl]-L-alaninamide

X5H

X5H
Name:	(~{E})-6-(2-hydroxy-2-oxoethylamino)hex-4-enoic acid
Formula:	C8 H13 N O4
SMILES:	OC(=O)CCC=CCNCC(O)=O
InChi:	InChI=1S/C8H13NO4/c10-7(11)4-2-1-3-5-9-6-8(12)13/h1,3,9H,2,4-6H2,(H,10,11)(H,12,13)/b3-1+
Definition date:	2023-05-31
Last modified:	2024-09-27
Release date:	2023-06-07
Identifier:	(~{E})-6-(2-hydroxy-2-oxoethylamino)hex-4-enoic acid

3WT

3WT
Name:	(3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoic acid
Formula:	C10 H21 N O3
SMILES:	O=C(O)CC(OC)C(NC)C(C)CC
InChi:	InChI=1S/C10H21NO3/c1-5-7(2)10(11-3)8(14-4)6-9(12)13/h7-8,10-11H,5-6H2,1-4H3,(H,12,13)/t7-,8+,10-/m0/s1
Definition date:	2014-12-01
Last modified:	2024-09-27
Release date:	2015-03-25
Identifier:	(3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoic acid

XL9

XL9
Name:	N-[(3S,4S)-3-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino}oxan-4-yl]propanamide
Formula:	C24 H26 Cl2 N4 O4
SMILES:	c4(c(Cl)c(c1ccc3c(c1)cnc(NC2COCCC2NC(CC)=O)n3)c(c(c4)OC)Cl)OC
InChi:	InChI=1S/C24H26Cl2N4O4/c1-4-20(31)28-16-7-8-34-12-17(16)30-24-27-11-14-9-13(5-6-15(14)29-24)21-22(25)18(32-2)10-19(33-3)23(21)26/h5-6,9-11,16-17H,4,7-8,12H2,1-3H3,(H,28,31)(H,27,29,30)/t16-,17+/m0/s1
Definition date:	2017-11-05
Last modified:	2024-09-27
Release date:	2019-07-10
Identifier:	N-[(3S,4S)-3-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino}oxan-4-yl]propanamide

SX
Name:	SULFUR OXIDE
Formula:	O S
SMILES:	O=S
InChi:	InChI=1S/OS/c1-2
Definition date:	1999-07-08
Last modified:	2024-09-27

3WU

3WU
Name:	(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid
Formula:	C9 H17 N O3
SMILES:	O=C(O)C(C(OC)C1NCCC1)C
InChi:	InChI=1S/C9H17NO3/c1-6(9(11)12)8(13-2)7-4-3-5-10-7/h6-8,10H,3-5H2,1-2H3,(H,11,12)/t6-,7+,8-/m1/s1
Definition date:	2014-12-01
Last modified:	2024-09-27
Release date:	2015-03-25
Identifier:	(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid

YJG

YJG
Name:	2-(5-chloro-6-oxopyridazin-1(6H)-yl)-N-(4-methyl-3-{[2-(pyridin-2-yl)ethyl]sulfamoyl}phenyl)acetamide
Formula:	C20 H20 Cl N5 O4 S
SMILES:	O=C(CN1N=CC=C(Cl)C1=O)Nc1ccc(C)c(c1)S(=O)(=O)NCCc1ccccn1
InChi:	InChI=1S/C20H20ClN5O4S/c1-14-5-6-16(25-19(27)13-26-20(28)17(21)8-10-23-26)12-18(14)31(29,30)24-11-7-15-4-2-3-9-22-15/h2-6,8-10,12,24H,7,11,13H2,1H3,(H,25,27)
Definition date:	2021-03-10
Last modified:	2024-09-27
Release date:	2021-03-17
Identifier:	2-(5-chloro-6-oxopyridazin-1(6H)-yl)-N-(4-methyl-3-{[2-(pyridin-2-yl)ethyl]sulfamoyl}phenyl)acetamide

SJ2

SJ2
Name:	~{N}-[(2~{S})-5-carbamimidamido-1-oxidanyl-pentan-2-yl]-~{N}-methyl-ethanamide
Formula:	C9 H20 N4 O2
SMILES:	CN([CH](CO)CCCNC(N)=N)C(C)=O
InChi:	InChI=1S/C9H20N4O2/c1-7(15)13(2)8(6-14)4-3-5-12-9(10)11/h8,14H,3-6H2,1-2H3,(H4,10,11,12)/t8-/m0/s1
Definition date:	2020-11-16
Last modified:	2024-09-27
Release date:	2021-12-01
Identifier:	~{N}-[(2~{S})-5-carbamimidamido-1-oxidanyl-pentan-2-yl]-~{N}-methyl-ethanamide

YJI

YJI
Name:	N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(2-hydroxyethyl)sulfanyl]ethyl}-beta-alaninamide
Formula:	C13 H27 N2 O8 P S
SMILES:	O=C(NCCSCCO)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
InChi:	InChI=1S/C13H27N2O8PS/c1-13(2,9-23-24(20,21)22)11(18)12(19)15-4-3-10(17)14-5-7-25-8-6-16/h11,16,18H,3-9H2,1-2H3,(H,14,17)(H,15,19)(H2,20,21,22)/t11-/m0/s1
Definition date:	2023-02-08
Last modified:	2024-09-27
Release date:	2023-06-14
Identifier:	N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(2-hydroxyethyl)sulfanyl]ethyl}-beta-alaninamide

TQK

TQK
Name:	2-methyl-4-(2-phenylimidazol-1-yl)benzaldehyde
Formula:	C17 H14 N2 O
SMILES:	Cc1cc(ccc1C=O)n2ccnc2c3ccccc3
InChi:	InChI=1S/C17H14N2O/c1-13-11-16(8-7-15(13)12-20)19-10-9-18-17(19)14-5-3-2-4-6-14/h2-12H,1H3
Definition date:	2021-01-12
Last modified:	2024-09-27
Release date:	2021-06-16
Identifier:	2-methyl-4-(2-phenylimidazol-1-yl)benzaldehyde

3WX

3WX
Name:	2-methyl-L-proline
Formula:	C6 H11 N O2
SMILES:	O=C(O)C1(NCCC1)C
InChi:	InChI=1S/C6H11NO2/c1-6(5(8)9)3-2-4-7-6/h7H,2-4H2,1H3,(H,8,9)/t6-/m0/s1
Definition date:	2014-12-01
Last modified:	2024-09-27
Release date:	2015-03-25
Identifier:	2-methyl-L-proline

X5P

X5P
Name:	4-oxidanylidene-4-[[(2~{S})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]butanoic acid
Formula:	C7 H11 N O5
SMILES:	C[CH](NC(=O)CCC(O)=O)C(O)=O
InChi:	InChI=1S/C7H11NO5/c1-4(7(12)13)8-5(9)2-3-6(10)11/h4H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t4-/m0/s1
Definition date:	2023-05-31
Last modified:	2024-09-27
Release date:	2023-06-14
Identifier:	4-oxidanylidene-4-[[(2~{S})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]butanoic acid

SJ8

SJ8
Name:	(~{E})-3-(4-fluorophenyl)prop-2-enoic acid
Formula:	C9 H7 F O2
SMILES:	OC(=O)C=Cc1ccc(F)cc1
InChi:	InChI=1S/C9H7FO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)/b6-3+
Definition date:	2020-11-16
Last modified:	2024-09-27
Release date:	2021-12-01
Identifier:	(~{E})-3-(4-fluorophenyl)prop-2-enoic acid

XLK

XLK
Name:	(5R)-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-1-fluorohexan-2-one (non-preferred name)
Formula:	C25 H41 F O3
SMILES:	FCC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C21C
InChi:	InChI=1S/C25H41FO3/c1-15(4-6-18(28)14-26)20-8-9-21-19-7-5-16-12-17(27)10-11-24(16,2)22(19)13-23(29)25(20,21)3/h15-17,19-23,27,29H,4-14H2,1-3H3/t15-,16-,17-,19+,20-,21+,22+,23+,24+,25-/m1/s1
Definition date:	2022-11-29
Last modified:	2024-09-27
Release date:	2023-12-13
Identifier:	(5R)-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-1-fluorohexan-2-one (non-preferred name)

VS1

VS1
Name:	3-[[N-[MORPHOLIN-N-YL]-CARBONYL]-PHENYLALANINYL-AMINO]-5- PHENYL-PENTANE-1-SULFONYLBENZENE
Formula:	C31 H37 N3 O5 S
SMILES:	O=C(NC(C(=O)NC(CCc1ccccc1)CCS(=O)(=O)c2ccccc2)Cc3ccccc3)N4CCOCC4
InChi:	InChI=1S/C31H37N3O5S/c35-30(29(24-26-12-6-2-7-13-26)33-31(36)34-19-21-39-22-20-34)32-27(17-16-25-10-4-1-5-11-25)18-23-40(37,38)28-14-8-3-9-15-28/h1-15,27,29H,16-24H2,(H,32,35)(H,33,36)/t27-,29-/m0/s1
Definition date:	2000-06-07
Last modified:	2024-09-27
Identifier:	Nalpha-(morpholin-4-ylcarbonyl)-N-{(1S)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl}-L-phenylalaninamide

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