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CXU

CXU
Name:	CLOXACILLIN (OPEN FORM)
Formula:	C19 H20 Cl N3 O5 S
SMILES:	O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)c3c(onc3c2ccccc2Cl)C
InChi:	InChI=1S/C19H20ClN3O5S/c1-9-13(14(23-28-9)10-6-4-5-7-11(10)20)16(25)21-12(8-24)17-22-15(18(26)27)19(2,3)29-17/h4-8,12,15,17,22H,1-3H3,(H,21,25)(H,26,27)/t12-,15+,17-/m1/s1
Synonyms:	(2R,4S)-2-[(1R)-1-({[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Definition date:	2011-08-16
Last modified:	2024-09-27
Identifier:	(2R,4S)-2-[(1R)-1-({[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

CXV

CXV
Name:	(2R,4S)-2-[(1S)-1-({[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolid ine-4-carboxylic acid
Formula:	C19 H20 Cl N3 O5 S
SMILES:	O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)c3c(onc3c2ccccc2Cl)C
InChi:	InChI=1S/C19H20ClN3O5S/c1-9-13(14(23-28-9)10-6-4-5-7-11(10)20)16(25)21-12(8-24)17-22-15(18(26)27)19(2,3)29-17/h4-8,12,15,17,22H,1-3H3,(H,21,25)(H,26,27)/t12-,15-,17+/m0/s1
Synonyms:	CLOXACILLIN open form (1R form)
Definition date:	2011-08-17
Last modified:	2024-09-27
Identifier:	(2R,4S)-2-[(1S)-1-({[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

CY0

CY0
Name:	S-{3-[(4-ANILINOQUINAZOLIN-6-YL)AMINO]-3-OXOPROPYL}-L-CYSTEINE
Formula:	C20 H21 N5 O3 S
SMILES:	O=C(O)C(N)CSCCC(=O)Nc3cc1c(ncnc1Nc2ccccc2)cc3
InChi:	InChI=1S/C20H21N5O3S/c21-16(20(27)28)11-29-9-8-18(26)24-14-6-7-17-15(10-14)19(23-12-22-17)25-13-4-2-1-3-5-13/h1-7,10,12,16H,8-9,11,21H2,(H,24,26)(H,27,28)(H,22,23,25)/t16-/m0/s1
Definition date:	2006-09-14
Last modified:	2024-09-27
Identifier:	S-(3-oxo-3-{[4-(phenylamino)quinazolin-6-yl]amino}propyl)-L-cysteine

CYF

CYF
Name:	5-[2-(2-AMINO-2-CARBAMOYL-ETHYLSULFANYL)-ACETYLAMINO]-2-(3,6-DIHYDROXY-9,9A-DIHYDRO-3H-XANTHEN-9-YL)-BENZOIC ACID
Formula:	C25 H23 N3 O7 S
SMILES:	O=C(N)C(N)CSCC(=O)Nc1ccc(c(C(=O)O)c1)C3c4c(Oc2c3ccc(O)c2)cc(O)cc4
InChi:	InChI=1S/C25H23N3O7S/c26-19(24(27)32)10-36-11-22(31)28-12-1-4-15(18(7-12)25(33)34)23-16-5-2-13(29)8-20(16)35-21-9-14(30)3-6-17(21)23/h1-9,19,23,29-30H,10-11,26H2,(H2,27,32)(H,28,31)(H,33,34)/t19-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	5-[({[(2R)-2,3-diamino-3-oxopropyl]sulfanyl}acetyl)amino]-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid

CYJ

CYJ
Name:	(Z)-N~6~-[(4R,5S)-5-(2-CARBOXYETHYL)-4-(CARBOXYMETHYL)PIPERIDIN-3-YLIDENE]-L-LYSINE
Formula:	C16 H27 N3 O6
SMILES:	O=C(O)C(N)CCCC/N=C1/CNCC(CCC(=O)O)C1CC(=O)O
InChi:	InChI=1S/C16H27N3O6/c17-12(16(24)25)3-1-2-6-19-13-9-18-8-10(4-5-14(20)21)11(13)7-15(22)23/h10-12,18H,1-9,17H2,(H,20,21)(H,22,23)(H,24,25)/b19-13-/t10-,11-,12+/m1/s1
Synonyms:	2-AMINO-6-(3-CARBOXY-1-[(4-CARBOXY-2-OXO-BUTYLAMINO)-METHYL]-PROPYLIDENEAMINO)-HEXANOIC ACID
Definition date:	2005-09-11
Last modified:	2024-09-27
Identifier:	(E)-N~6~-[(4R,5S)-5-(2-carboxyethyl)-4-(carboxymethyl)piperidin-3-ylidene]-L-lysine

CZD

CZD
Name:	(8S,11S,14S)-14-{[(2S)-4-amino-2-{[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino}butanoyl](methyl)amino}-3,18-bis(2-aminoethoxy)-N-[(2Z)-2-iminoethyl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.1~2,6~]icosa-1(19),2(20),3,5,15,17-hexaene-8-carboxamide
Formula:	C47 H61 N11 O7
SMILES:	c1(ncc(c(n1)C)C(NC(CCN)C(N(C)C4c2cc(c(cc2)OCCN)c3c(ccc(c3)CC(NC(C(C)NC4=O)=O)C(=O)NCC=N)OCCN)=O)=O)c5ccc(C(C)(C)C)cc5
InChi:	InChI=1S/C47H61N11O7/c1-27-35(26-53-41(54-27)30-8-11-32(12-9-30)47(3,4)5)43(60)56-36(15-16-48)46(63)58(6)40-31-10-14-39(65-22-19-51)34(25-31)33-23-29(7-13-38(33)64-21-18-50)24-37(44(61)52-20-17-49)57-42(59)28(2)55-45(40)62/h7-14,17,23,25-26,28,36-37,40,49H,15-16,18-22,24,48,50-51H2,1-6H3,(H,52,61)(H,55,62)(H,56,60)(H,57,59)/b49-17-/t28-,36-,37-,40-/m0/s1
Definition date:	2017-10-06
Last modified:	2024-09-27
Release date:	2018-10-10
Identifier:	(8S,11S,14S)-14-{[(2S)-4-amino-2-{[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino}butanoyl](methyl)amino}-3,18-bis(2-aminoethoxy)-N-[(2Z)-2-iminoethyl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.1~2,6~]icosa-1(19),2(20),3,5,15,17-hexaene-8-carboxamide

CZS

CZS
Name:	3-(6-chloro-1,3-benzothiazol-2-yl)-L-alanine
Formula:	C10 H9 Cl N2 O2 S
SMILES:	NC(Cc2sc1cc(Cl)ccc1n2)C(=O)O
InChi:	InChI=1S/C10H9ClN2O2S/c11-5-1-2-7-8(3-5)16-9(13-7)4-6(12)10(14)15/h1-3,6H,4,12H2,(H,14,15)/t6-/m0/s1
Definition date:	2017-10-09
Last modified:	2024-09-27
Release date:	2018-02-28
Identifier:	3-(6-chloro-1,3-benzothiazol-2-yl)-L-alanine

D03

D03
Name:	(S)-N-benzyl-3-((S)-2-cinnamamido-3-phenylpropanamido)-2-oxo-4-((S)-2-oxopyrrolidin-3-yl)butanamide
Formula:	C33 H36 N4 O5
SMILES:	O[CH]([CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)C=Cc3ccccc3)C(=O)NCc4ccccc4
InChi:	InChI=1S/C33H36N4O5/c38-29(17-16-23-10-4-1-5-11-23)36-28(20-24-12-6-2-7-13-24)32(41)37-27(21-26-18-19-34-31(26)40)30(39)33(42)35-22-25-14-8-3-9-15-25/h1-17,26-28,30,39H,18-22H2,(H,34,40)(H,35,42)(H,36,38)(H,37,41)/b17-16+/t26-,27-,28-,30-/m0/s1
Definition date:	2017-02-06
Last modified:	2024-09-27
Release date:	2018-02-28
Identifier:	(2~{S},3~{S})-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-~{N}-(phenylmethyl)-3-[[(2~{S})-3-phenyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanoyl]amino]butanamide

D0C

D0C
Name:	4-chloro-D-phenylalanine
Formula:	C9 H10 Cl N O2
SMILES:	NC(Cc1ccc(cc1)Cl)C(=O)O
InChi:	InChI=1S/C9H10ClNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m1/s1
Definition date:	2020-10-29
Last modified:	2024-09-27
Release date:	2021-11-17
Identifier:	4-chloro-D-phenylalanine

D0P

D0P
Name:	N-(2',4'-difluoro-4-hydroxy[1,1'-biphenyl]-3-yl)-2-sulfanylacetamide
Formula:	C14 H11 F2 N O2 S
SMILES:	c2(ccc(c1ccc(c(NC(CS)=O)c1)O)c(c2)F)F
InChi:	InChI=1S/C14H11F2NO2S/c15-9-2-3-10(11(16)6-9)8-1-4-13(18)12(5-8)17-14(19)7-20/h1-6,18,20H,7H2,(H,17,19)
Definition date:	2017-10-12
Last modified:	2024-09-27
Release date:	2018-06-20
Identifier:	N-(2',4'-difluoro-4-hydroxy[1,1'-biphenyl]-3-yl)-2-sulfanylacetamide

D0Q

D0Q
Name:	5-methyl-L-tryptophan
Formula:	C12 H14 N2 O2
SMILES:	Cc1ccc2[nH]cc(C[CH](N)C(O)=O)c2c1
InChi:	InChI=1S/C12H14N2O2/c1-7-2-3-11-9(4-7)8(6-14-11)5-10(13)12(15)16/h2-4,6,10,14H,5,13H2,1H3,(H,15,16)/t10-/m0/s1
Definition date:	2017-12-15
Last modified:	2024-09-27
Release date:	2019-01-30
Identifier:	(2~{S})-2-azanyl-3-(5-methyl-1~{H}-indol-3-yl)propanoic acid

D29

D29
Name:	(Z)-{[(3E)-4-{(R)-[3,5-bis(trifluoromethyl)phenyl]sulfinyl}but-3-en-1-yl]imino}methanethiol
Formula:	C13 H11 F6 N O S2
SMILES:	FC(F)(F)c1cc(S(=O)[C@H]=[C@H]CCN=C/S)cc(c1)C(F)(F)F
InChi:	InChI=1S/C13H11F6NOS2/c14-12(15,16)9-5-10(13(17,18)19)7-11(6-9)23(21)4-2-1-3-20-8-22/h2,4-8H,1,3H2,(H,20,22)/b4-2+/t23-/m1/s1
Definition date:	2018-04-25
Last modified:	2024-09-27
Release date:	2019-04-17
Identifier:	(Z)-{[(3E)-4-{(R)-[3,5-bis(trifluoromethyl)phenyl]sulfinyl}but-3-en-1-yl]imino}methanethiol

D2I

D2I
Name:	~{O}3-~{tert}-butyl ~{O}1-methyl (1~{R},3~{R})-4-oxidanylidene-1-(phenylmethyl)cyclohexane-1,3-dicarboxylate
Formula:	C20 H26 O5
SMILES:	COC(=O)[C]1(CCC(=O)[CH](C1)C(=O)OC(C)(C)C)Cc2ccccc2
InChi:	InChI=1S/C20H26O5/c1-19(2,3)25-17(22)15-13-20(18(23)24-4,11-10-16(15)21)12-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3/t15-,20+/m1/s1
Definition date:	2023-07-17
Last modified:	2024-09-27
Release date:	2024-07-24
Identifier:	~{O}3-~{tert}-butyl ~{O}1-methyl (1~{R},3~{R})-4-oxidanylidene-1-(phenylmethyl)cyclohexane-1,3-dicarboxylate

D2T

D2T
Name:	(3R)-3-(methylsulfanyl)-L-aspartic acid
Formula:	C5 H9 N O4 S
SMILES:	NC(C(=O)O)C(SC)C(=O)O
InChi:	InChI=1S/C5H9NO4S/c1-11-3(5(9)10)2(6)4(7)8/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3+/m0/s1
Definition date:	2015-03-02
Last modified:	2024-09-27
Release date:	2015-03-18
Identifier:	(3R)-3-(methylsulfanyl)-L-aspartic acid

D3K

D3K
Name:	(2~{R})-2-[(~{R})-[2-(2-methoxyethoxy)phenyl]-phenyl-methyl]pyrrolidine
Formula:	C20 H25 N O2
SMILES:	COCCOc1ccccc1[CH]([CH]2CCCN2)c3ccccc3
InChi:	InChI=1S/C20H25NO2/c1-22-14-15-23-19-12-6-5-10-17(19)20(18-11-7-13-21-18)16-8-3-2-4-9-16/h2-6,8-10,12,18,20-21H,7,11,13-15H2,1H3/t18-,20-/m1/s1
Definition date:	2017-12-18
Last modified:	2024-09-27
Release date:	2018-05-16
Identifier:	(2~{R})-2-[(~{R})-[2-(2-methoxyethoxy)phenyl]-phenyl-methyl]pyrrolidine

D3P

D3P
Name:	(2R)-AMINO(3,5-DIHYDROXYPHENYL)ACETIC ACID
Formula:	C8 H9 N O4
SMILES:	O=C(O)C(c1cc(O)cc(O)c1)N
InChi:	InChI=1S/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13)/t7-/m1/s1
Definition date:	2004-09-08
Last modified:	2024-09-27
Identifier:	(2R)-amino(3,5-dihydroxyphenyl)ethanoic acid

D3Q

D3Q
Name:	(2~{R})-2-[(~{R})-(3-methoxyphenyl)-phenyl-methyl]pyrrolidine
Formula:	C18 H21 N O
SMILES:	COc1cccc(c1)[CH]([CH]2CCCN2)c3ccccc3
InChi:	InChI=1S/C18H21NO/c1-20-16-10-5-9-15(13-16)18(17-11-6-12-19-17)14-7-3-2-4-8-14/h2-5,7-10,13,17-19H,6,11-12H2,1H3/t17-,18-/m1/s1
Definition date:	2017-12-18
Last modified:	2024-09-27
Release date:	2018-05-16
Identifier:	(2~{R})-2-[(~{R})-(3-methoxyphenyl)-phenyl-methyl]pyrrolidine

D3W

D3W
Name:	(2~{R})-2-[(~{R})-(2-methoxyphenyl)-phenyl-methyl]pyrrolidine
Formula:	C18 H21 N O
SMILES:	COc1ccccc1[CH]([CH]2CCCN2)c3ccccc3
InChi:	InChI=1S/C18H21NO/c1-20-17-12-6-5-10-15(17)18(16-11-7-13-19-16)14-8-3-2-4-9-14/h2-6,8-10,12,16,18-19H,7,11,13H2,1H3/t16-,18-/m1/s1
Definition date:	2017-12-18
Last modified:	2024-09-27
Release date:	2018-05-16
Identifier:	(2~{R})-2-[(~{R})-(2-methoxyphenyl)-phenyl-methyl]pyrrolidine

D4H

D4H
Name:	(2~{R})-2-[(~{S})-(3-methylphenyl)-phenyl-methyl]pyrrolidine
Formula:	C18 H21 N
SMILES:	Cc1cccc(c1)[CH]([CH]2CCCN2)c3ccccc3
InChi:	InChI=1S/C18H21N/c1-14-7-5-10-16(13-14)18(17-11-6-12-19-17)15-8-3-2-4-9-15/h2-5,7-10,13,17-19H,6,11-12H2,1H3/t17-,18+/m1/s1
Definition date:	2017-12-20
Last modified:	2024-09-27
Release date:	2018-05-16
Identifier:	(2~{R})-2-[(~{S})-(3-methylphenyl)-phenyl-methyl]pyrrolidine

D4K

D4K
Name:	(2~{R})-2-[(~{S})-(3-methoxyphenyl)-phenyl-methyl]pyrrolidine
Formula:	C18 H21 N O
SMILES:	COc1cccc(c1)[CH]([CH]2CCCN2)c3ccccc3
InChi:	InChI=1S/C18H21NO/c1-20-16-10-5-9-15(13-16)18(17-11-6-12-19-17)14-7-3-2-4-8-14/h2-5,7-10,13,17-19H,6,11-12H2,1H3/t17-,18+/m1/s1
Definition date:	2017-12-20
Last modified:	2024-09-27
Release date:	2018-05-16
Identifier:	(2~{R})-2-[(~{S})-(3-methoxyphenyl)-phenyl-methyl]pyrrolidine

D4P

D4P
Name:	(2S)-AMINO(4-HYDROXYPHENYL)ACETIC ACID
Formula:	C8 H9 N O3
SMILES:	O=C(O)C(N)c1ccc(O)cc1
InChi:	InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m0/s1
Definition date:	2004-09-08
Last modified:	2024-09-27
Identifier:	(2S)-amino(4-hydroxyphenyl)ethanoic acid

D5R

D5R
Name:	~{O}3-~{tert}-butyl ~{O}1-methyl (1~{S},3~{R})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate
Formula:	C14 H22 O5
SMILES:	COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=O)OC(C)(C)C
InChi:	InChI=1S/C14H22O5/c1-13(2,3)19-11(16)9-8-14(4,12(17)18-5)7-6-10(9)15/h9H,6-8H2,1-5H3/t9-,14+/m1/s1
Definition date:	2023-07-17
Last modified:	2024-09-27
Release date:	2024-07-24
Identifier:	~{O}3-~{tert}-butyl ~{O}1-methyl (1~{S},3~{R})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate

D5W

D5W
Name:	(2~{S},3~{S})-2-[[(2~{S})-2-[3,5-bis(chloranyl)phenyl]-2-(dimethylamino)ethanoyl]amino]-~{N}-[[2-(iminomethyl)pyrimidin-4-yl]methyl]-3-methyl-pentanamide
Formula:	C22 H28 Cl2 N6 O2
SMILES:	CC[CH](C)[CH](NC(=O)[CH](N(C)C)c1cc(Cl)cc(Cl)c1)C(=O)NCc2ccnc(C=N)n2
InChi:	InChI=1S/C22H28Cl2N6O2/c1-5-13(2)19(21(31)27-12-17-6-7-26-18(11-25)28-17)29-22(32)20(30(3)4)14-8-15(23)10-16(24)9-14/h6-11,13,19-20,25H,5,12H2,1-4H3,(H,27,31)(H,29,32)/b25-11-/t13-,19-,20-/m0/s1
Definition date:	2017-12-26
Last modified:	2024-09-27
Release date:	2018-08-15
Identifier:	(2~{S},3~{S})-2-[[(2~{S})-2-[3,5-bis(chloranyl)phenyl]-2-(dimethylamino)ethanoyl]amino]-~{N}-[[2-(iminomethyl)pyrimidin-4-yl]methyl]-3-methyl-pentanamide

D7O

D7O
Name:	~{O}3-~{tert}-butyl ~{O}1-methyl (1~{S},3~{S},5~{R})-6-methylidene-4-oxidanylidene-bicyclo[3.2.1]octane-1,3-dicarboxylate
Formula:	C16 H22 O5
SMILES:	COC(=O)[C]12C[CH](C(=C)C1)C(=O)[CH](C2)C(=O)OC(C)(C)C
InChi:	InChI=1S/C16H22O5/c1-9-6-16(14(19)20-5)7-10(9)12(17)11(8-16)13(18)21-15(2,3)4/h10-11H,1,6-8H2,2-5H3/t10-,11+,16+/m1/s1
Definition date:	2023-07-17
Last modified:	2024-09-27
Release date:	2024-07-24
Identifier:	~{O}3-~{tert}-butyl ~{O}1-methyl (1~{S},3~{S},5~{R})-6-methylidene-4-oxidanylidene-bicyclo[3.2.1]octane-1,3-dicarboxylate

D8E

D8E
Name:	~{N}-[(2~{S},5~{S},14~{S})-2-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-9-methyl-3,8,15-tris(oxidanylidene)-1,4,9-triazacyclopentadec-14-yl]-5-methyl-1,2-oxazole-3-carboxamide
Formula:	C26 H34 F N5 O6
SMILES:	CN1CCCC[CH](NC(=O)c2cc(C)on2)C(=O)N[CH](Cc3ccc(F)cc3)C(=O)N[CH](CO)CCC1=O
InChi:	InChI=1S/C26H34FN5O6/c1-16-13-22(31-38-16)26(37)29-20-5-3-4-12-32(2)23(34)11-10-19(15-33)28-25(36)21(30-24(20)35)14-17-6-8-18(27)9-7-17/h6-9,13,19-21,33H,3-5,10-12,14-15H2,1-2H3,(H,28,36)(H,29,37)(H,30,35)/t19-,20-,21-/m0/s1
Synonyms:	LIPID FRAGMENT
Definition date:	2018-01-09
Last modified:	2024-09-27
Release date:	2018-02-21
Identifier:	~{N}-[(2~{S},5~{S},14~{S})-2-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-9-methyl-3,8,15-tris(oxidanylidene)-1,4,9-triazacyclopentadec-14-yl]-5-methyl-1,2-oxazole-3-carboxamide

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